(8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

C25H31NO — CID 67225696

IUPAC(8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC1C=C2CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(c4cccnc4)=CC[C@H]3[C@H]12
InChIInChI=1S/C25H31NO/c1-16-13-18-14-19(27)8-10-24(18,2)22-9-11-25(3)20(6-7-21(25)23(16)22)17-5-4-12-26-15-17/h4-6,12-13,15-16,21-23H,7-11,14H2,1-3H3/t16?,21-,22+,23-,24-,25+/m0/s1
InChIKeySWVAXZBZVQKXAD-XEWILTJVSA-N
MW361.53 g/mol
LogP5.85
Rot. Bonds1

About (8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

(8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 67225696) has the molecular formula C25H31NO and a molecular weight of 361.53 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID67225696
Molecular FormulaC25H31NO
Molecular Weight361.53 g/mol
Exact Mass361.24
IUPAC Name(8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC1C=C2CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(c4cccnc4)=CC[C@H]3[C@H]12
InChIInChI=1S/C25H31NO/c1-16-13-18-14-19(27)8-10-24(18,2)22-9-11-25(3)20(6-7-21(25)23(16)22)17-5-4-12-26-15-17/h4-6,12-13,15-16,21-23H,7-11,14H2,1-3H3/t16?,21-,22+,23-,24-,25+/m0/s1
InChIKeySWVAXZBZVQKXAD-XEWILTJVSA-N
XLogP5.85
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(3S,7S,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67224418
2-[(3S,7S,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 67225312
2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene-5,7-dione
CID 76533427
(8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-piperidin-1-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 67225048
2-[(3S,7R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid
CID 67225873
(3aS,9aR,9bS,11aS)-9a,11a-dimethyl-1-pyridin-3-yl-3,3a,3b,4,6,8,9,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 46205268
(8R,9R,10S,13S,14S)-7-ethyl-10,13-dimethyl-17-pyridin-3-yl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67226166
(3S,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 67225049
(3S,7S,8R,9S,10R,13S,14S)-7,10,13,16-tetramethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67226389
(7S,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-pyrimidin-4-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 67226238
(8R,9R,10R,13S,14S)-7-butyl-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67224912
(3S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129460385

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (CID 67225696) is (8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is CC1C=C2CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(c4cccnc4)=CC[C@H]3[C@H]12.
What is the InChIKey of (8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is SWVAXZBZVQKXAD-XEWILTJVSA-N. The full InChI is InChI=1S/C25H31NO/c1-16-13-18-14-19(27)8-10-24(18,2)22-9-11-25(3)20(6-7-21(25)23(16)22)17-5-4-12-26-15-17/h4-6,12-13,15-16,21-23H,7-11,14H2,1-3H3/t16?,21-,22+,23-,24-,25+/m0/s1.
What are the key properties of (8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
(8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 361.53 g/mol, XLogP of 5.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67225696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).