(8S,9S,10R,13R,14S,17R)-17-(3,3-diethoxypropyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

C26H42O2 — CID 91395695

IUPAC(8S,9S,10R,13R,14S,17R)-17-(3,3-diethoxypropyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILESCCOC(CC[C@H]1CC[C@H]2[C@@H]3CC=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C)OCC
InChIInChI=1S/C26H42O2/c1-5-27-24(28-6-2)15-12-20-11-14-22-21-13-10-19-9-7-8-17-25(19,3)23(21)16-18-26(20,22)4/h7,9-10,20-24H,5-6,8,11-18H2,1-4H3/t20-,21+,22+,23+,25+,26-/m1/s1
InChIKeyDKKYVUUVJFXWQD-OJINLJEVSA-N
MW386.62 g/mol
LogP6.91
Rot. Bonds7

About (8S,9S,10R,13R,14S,17R)-17-(3,3-diethoxypropyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

(8S,9S,10R,13R,14S,17R)-17-(3,3-diethoxypropyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 91395695) has the molecular formula C26H42O2 and a molecular weight of 386.62 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17R)-17-(3,3-diethoxypropyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,17R)-17-(3,3-diethoxypropyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
PubChem CID91395695
Molecular FormulaC26H42O2
Molecular Weight386.62 g/mol
Exact Mass386.32
IUPAC Name(8S,9S,10R,13R,14S,17R)-17-(3,3-diethoxypropyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILESCCOC(CC[C@H]1CC[C@H]2[C@@H]3CC=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C)OCC
InChIInChI=1S/C26H42O2/c1-5-27-24(28-6-2)15-12-20-11-14-22-21-13-10-19-9-7-8-17-25(19,3)23(21)16-18-26(20,22)4/h7,9-10,20-24H,5-6,8,11-18H2,1-4H3/t20-,21+,22+,23+,25+,26-/m1/s1
InChIKeyDKKYVUUVJFXWQD-OJINLJEVSA-N
XLogP6.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (8S,9S,10R,13R,14S,17R)-17-(3,3-diethoxypropyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 14283225
(8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 174278409
1-(10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 541030
10,13-dimethyl-17-[(E)-5-methylhex-2-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 6436445
1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
CID 67464302
[(10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 89060069
(10R,13S)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 11076511
(8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-(4-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 70149091
17-(3,3-difluoropropyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 178166015
(8S,9S,10R,13R,14S,17S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 54044201
(NE)-N-[(8R,9S,10R,13S,14S)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 20845759
10,13-dimethyl-17-(3-methylbutyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134455184

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17R)-17-(3,3-diethoxypropyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (8S,9S,10R,13R,14S,17R)-17-(3,3-diethoxypropyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (CID 91395695) is (8S,9S,10R,13R,14S,17R)-17-(3,3-diethoxypropyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9S,10R,13R,14S,17R)-17-(3,3-diethoxypropyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9S,10R,13R,14S,17R)-17-(3,3-diethoxypropyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is CCOC(CC[C@H]1CC[C@H]2[C@@H]3CC=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C)OCC.
What is the InChIKey of (8S,9S,10R,13R,14S,17R)-17-(3,3-diethoxypropyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is DKKYVUUVJFXWQD-OJINLJEVSA-N. The full InChI is InChI=1S/C26H42O2/c1-5-27-24(28-6-2)15-12-20-11-14-22-21-13-10-19-9-7-8-17-25(19,3)23(21)16-18-26(20,22)4/h7,9-10,20-24H,5-6,8,11-18H2,1-4H3/t20-,21+,22+,23+,25+,26-/m1/s1.
What are the key properties of (8S,9S,10R,13R,14S,17R)-17-(3,3-diethoxypropyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
(8S,9S,10R,13R,14S,17R)-17-(3,3-diethoxypropyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 386.62 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S,17R)-17-(3,3-diethoxypropyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 91395695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).