(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-ol

C19H26O2 — CID 18639151

IUPAC(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCOC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)C=C[C@@H]32)C1
InChIInChI=1S/C19H26O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,7-8,15-18,20H,3,5-6,9-11H2,1-2H3/t15-,16-,17+,18+,19+/m1/s1
InChIKeyWRYOPZWMLFRHCF-GFEQUFNTSA-N
MW286.41 g/mol
LogP3.98
Rot. Bonds1

About (8R,9S,13S,14S,17S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-ol

(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 18639151) has the molecular formula C19H26O2 and a molecular weight of 286.41 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID18639151
Molecular FormulaC19H26O2
Molecular Weight286.41 g/mol
Exact Mass286.19
IUPAC Name(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCOC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)C=C[C@@H]32)C1
InChIInChI=1S/C19H26O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,7-8,15-18,20H,3,5-6,9-11H2,1-2H3/t15-,16-,17+,18+,19+/m1/s1
InChIKeyWRYOPZWMLFRHCF-GFEQUFNTSA-N
XLogP3.98
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[(8S,9S,13S,14S,17S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanol
CID 67787575
17-ethynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 21200349
(8R,9S,13S,14S)-3-methoxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 22791425
(8S,9S,13S,14S,17R)-3-methoxy-4,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 142774848
(8S,9S,13R,14S)-3-methoxy-13,16,16-trimethyl-4,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 154332393
(8R,9S,13S,14S)-17-ethenylidene-3-methoxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene
CID 87442186
(8R,9S,13S,14S,17R)-17-hydroxy-3-methoxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 99576492
(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 99576493
(1R,2S,4S,6S,7S,10S)-6,14-dimethoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene
CID 15718555
(8R,9S,13S,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 22796837
3-methoxy-7,13-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 22316488
(8R,9S,13S,14S,17S)-13-ethyl-3,17-dimethoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 54300386

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9S,13S,14S,17S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 18639151) is (8R,9S,13S,14S,17S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9S,13S,14S,17S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9S,13S,14S,17S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-ol is COC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)C=C[C@@H]32)C1.
What is the InChIKey of (8R,9S,13S,14S,17S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is WRYOPZWMLFRHCF-GFEQUFNTSA-N. The full InChI is InChI=1S/C19H26O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,7-8,15-18,20H,3,5-6,9-11H2,1-2H3/t15-,16-,17+,18+,19+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-ol?
(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 286.41 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 18639151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).