β,β-Caroten-4-one, 3,3′,4′-trihydroxy-, (3S,3′S,4′R)-
CAS Registry Number®
97169-13-6
CAS Name
β,β-Caroten-4-one, 3,3′,4′-trihydroxy-, (3S,3′S,4′R)-Molecular Formula
C40H54O4Molecular Mass
598.85Cite this Page
β,β-Caroten-4-one, 3,3′,4′-trihydroxy-, (3S,3′S,4′R)-. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?cas_rn=97169-13-6 (retrieved ) (CAS RN: 97169-13-6). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
InChI
InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-37,41-43H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37+/m0/s1
InChIKey
InChIKey=DNKQGUYVWUAYIE-KRJZFOBGSA-N
SMILES
C(=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=1C(C)(C)C[C@H](O)C(=O)C1C)\C)\C)/C)/C)\C=2C(C)(C)C[C@H](O)[C@H](O)C2C
Canonical SMILES
O=C1C(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(C)C(O)C(O)CC2(C)C)C)C)C)C)C(C)(C)CC1O)C
Other Names for this Substance
- β,β-Caroten-4-one, 3,3′,4′-trihydroxy-, (3S,3′S,4′R)-
- (3S,3′S,4′R)-Idoxanthin