(8R,9S,10S,13S,14S)-13-(1-methoxyethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

C21H34O2 — CID 69133264

IUPAC(8R,9S,10S,13S,14S)-13-(1-methoxyethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCOC(C)[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@@]43C)[C@@H]1CCC2=O
InChIInChI=1S/C21H34O2/c1-14(23-3)21-13-11-17-16(18(21)9-10-19(21)22)8-7-15-6-4-5-12-20(15,17)2/h14-18H,4-13H2,1-3H3/t14?,15?,16-,17+,18+,20+,21-/m1/s1
InChIKeyYDFTUQHVDXYLLI-SVFYWSSXSA-N
MW318.50 g/mol
LogP5.00
Rot. Bonds2

About (8R,9S,10S,13S,14S)-13-(1-methoxyethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

(8R,9S,10S,13S,14S)-13-(1-methoxyethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 69133264) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S)-13-(1-methoxyethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S)-13-(1-methoxyethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID69133264
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(8R,9S,10S,13S,14S)-13-(1-methoxyethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCOC(C)[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@@]43C)[C@@H]1CCC2=O
InChIInChI=1S/C21H34O2/c1-14(23-3)21-13-11-17-16(18(21)9-10-19(21)22)8-7-15-6-4-5-12-20(15,17)2/h14-18H,4-13H2,1-3H3/t14?,15?,16-,17+,18+,20+,21-/m1/s1
InChIKeyYDFTUQHVDXYLLI-SVFYWSSXSA-N
XLogP5.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8R,9S,10S,13S,14S)-13-(1-methoxyethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
(10S,13R)-13-chloro-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 134354077
(5S,8R,9S,10S,13S,14S)-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 118905124
(4aS,4bR,6aR,10aS,10bS,12aS)-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one
CID 102116901
(8R,9S,10S,13S,14S,17R)-17-[[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 10626746
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 173324612
(5R,8S,9R,10R,13R,14R,15R)-15-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 125027872
(8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 18607928
(NE)-N-[(5S,8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 6339923
(NE)-N-[(5R,10S,13S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 163355755
(8R,9S,10S,13S,14R)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 173292292
14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosan-6-one
CID 142981632

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S)-13-(1-methoxyethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,10S,13S,14S)-13-(1-methoxyethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 69133264) is (8R,9S,10S,13S,14S)-13-(1-methoxyethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,10S,13S,14S)-13-(1-methoxyethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,10S,13S,14S)-13-(1-methoxyethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is COC(C)[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@@]43C)[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,10S,13S,14S)-13-(1-methoxyethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is YDFTUQHVDXYLLI-SVFYWSSXSA-N. The full InChI is InChI=1S/C21H34O2/c1-14(23-3)21-13-11-17-16(18(21)9-10-19(21)22)8-7-15-6-4-5-12-20(15,17)2/h14-18H,4-13H2,1-3H3/t14?,15?,16-,17+,18+,20+,21-/m1/s1.
What are the key properties of (8R,9S,10S,13S,14S)-13-(1-methoxyethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(8R,9S,10S,13S,14S)-13-(1-methoxyethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 318.50 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S)-13-(1-methoxyethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 69133264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).