(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

C21H32O — CID 154332393

IUPAC(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
SMILESCOC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@]2(C)CC(C)(C)C[C@@H]32)C1
InChIInChI=1S/C21H32O/c1-20(2)12-19-18-7-5-14-11-15(22-4)6-8-16(14)17(18)9-10-21(19,3)13-20/h6,17-19H,5,7-13H2,1-4H3/t17-,18-,19+,21-/m1/s1
InChIKeyAWJUKLOJSXTHNX-WERVVEIQSA-N
MW300.49 g/mol
LogP5.87
Rot. Bonds1

About (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

(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 (PubChem CID 154332393) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154332393
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Name(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
SMILESCOC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@]2(C)CC(C)(C)C[C@@H]32)C1
InChIInChI=1S/C21H32O/c1-20(2)12-19-18-7-5-14-11-15(22-4)6-8-16(14)17(18)9-10-21(19,3)13-20/h6,17-19H,5,7-13H2,1-4H3/t17-,18-,19+,21-/m1/s1
InChIKeyAWJUKLOJSXTHNX-WERVVEIQSA-N
XLogP5.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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)-17-ethenylidene-3-methoxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene
CID 87442186
17-ethynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 21200349
(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
(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
(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
(1R,2S,4S,6S,7S,10S)-6-ethoxy-14-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene
CID 67833479
[(1R,2S,4S,6S,7S,10S)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-dienyl]oxy-trimethylsilane
CID 15713374
(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
(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
17-but-1-ynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene
CID 22958113

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@]2(C)CC(C)(C)C[C@@H]32)C1.
What is the InChIKey of (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?
The InChIKey is AWJUKLOJSXTHNX-WERVVEIQSA-N. The full InChI is InChI=1S/C21H32O/c1-20(2)12-19-18-7-5-14-11-15(22-4)6-8-16(14)17(18)9-10-21(19,3)13-20/h6,17-19H,5,7-13H2,1-4H3/t17-,18-,19+,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 300.49 g/mol, XLogP of 5.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154332393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).