Athanor by arbastro
download
Library

alpha-Carotene

Athanor · official

C40H56 · 536.9 g/mol

IUPAC name: 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene

Also called α-carotene, provitamin A carotenoid, carotene

VitaminsNatural products
Open in Athanor
The structure of alpha-Carotene
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
Synonyms
α-carotene, provitamin A carotenoid, carotene
+ 37 more

(6'R)-beta,epsilon-Carotene, (+)-alpha-Carotene, Hi-Alpha, 45XWE1Z69V, 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene, CHEBI:28425, CHEBI:35147, DTXSID00893691, C05433, (ALL-E)-1,3,3-TRIMETHYL-2-(3,7,12,16-TETRAMETHYL-18-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-1,3,5,7,9,11,13,15,17-OCTADECANONAENYL)CYCLOHEXENE, 1,3,3-TRIMETHYL-2-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-TETRAMETHYL-18-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-1,3,5,7,9,11,13,15,17-OCTADECANONAEN-1-YL)CYCLOHEXENE, 1,3,3-trimethyl-2-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-((1R)-2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl)cyclohexene, RefChem:555426, (6'R)-beta, epsilon-carotene, DTXCID001323736, 3,7,12,16-tetramethyl-1-(2,6,6-trimethyl-1-cyclohexenyl)-18-(2,6,6-trimethyl-1-cyclohex-2-enyl)-octadeca-1,3,5,7,9,11,13,15,17-nonaene, 1,3,3-trimethyl-2-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl)cyclohexene, beta,epsilon-Carotene, Carotene, alpha-Carotene (natural), alpha-Carotene; |A,|A-Carotene, (6'R)-b,?-Carotene, 1,3,3-Trimethyl-2-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-((R)-2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl)cyclohex-1-ene, UNII-45XWE1Z69V, CCRIS 6294, Natural carotene, ??-Carotene, | cent-Carotene, a-Carotene - 10%, (all-E)-alpha-carotene, .ALPHA.-CAROTENE, Betacarotene EP Impurity C, orb1708106, orb3139329, SCHEMBL5313099, .ALPHA.-CAROTENE [MI], ALPHA-CAROTENE [WHO-DD]

Molecular formula
C40H56
Empirical formula
C5H7
Molecular weight
536.9 g/mol
Exact mass
536.43820
CAS number
7488-99-5
PubChem CID
6419725
Canonical SMILES
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CCCC2(C)C)C)C)C
Isomeric SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=CCCC2(C)C)C)/C)/C
InChI
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1
InChIKey
ANVAOWXLWRTKGA-NTXLUARGSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
40
Rings
2
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.45
H-bond donors
0
H-bond acceptors
0
Rotatable bonds
10
TPSA (Ų)
0
Formal charge
0
XLogP3
13.6 PubChem
Complexity
1200 PubChem
Stereocenters
1 definedCIP: C26: R
Double-bond geometry
C4=C5: E · C6=C8: E · C9=C10: E · C11=C13: E · C14=C15: E · C16=C17: E · C19=C20: E · C21=C22: E · C24=C25: E
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C89.49%
  • H10.51%

Isotope pattern

100%536.43844%537.4429.4%538.4451.3%539.448540.452

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
12.46 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-10.36 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
4.36 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 536.89
  • log P ≤ 5 (Crippen): 12.46
  • H-bond donors ≤ 5: 0
  • H-bond acceptors ≤ 10: 0

Breaks 2 of the four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: Alfa Chemistry, MuseChem, Acmec Biochemical.

Always read the supplier’s safety data sheet before working with it.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  2. ·Literature on PubChem

Data last updated 2026-10-14.