(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

C25H37NO — CID 67225048

IUPAC(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
SMILESCC1C=C2CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(N4CCCCC4)=CC[C@H]3[C@H]12
InChIInChI=1S/C25H37NO/c1-17-15-18-16-19(27)9-11-24(18,2)21-10-12-25(3)20(23(17)21)7-8-22(25)26-13-5-4-6-14-26/h8,15,17,20-21,23H,4-7,9-14,16H2,1-3H3/t17?,20-,21+,23-,24-,25-/m0/s1
InChIKeyQEBNIWOYSHCAQO-UTBSKANWSA-N
MW367.58 g/mol
LogP5.74
Rot. Bonds1

About (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

(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 (PubChem CID 67225048) has the molecular formula C25H37NO and a molecular weight of 367.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67225048
Molecular FormulaC25H37NO
Molecular Weight367.58 g/mol
Exact Mass367.29
IUPAC Name(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
SMILESCC1C=C2CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(N4CCCCC4)=CC[C@H]3[C@H]12
InChIInChI=1S/C25H37NO/c1-17-15-18-16-19(27)9-11-24(18,2)21-10-12-25(3)20(23(17)21)7-8-22(25)26-13-5-4-6-14-26/h8,15,17,20-21,23H,4-7,9-14,16H2,1-3H3/t17?,20-,21+,23-,24-,25-/m0/s1
InChIKeyQEBNIWOYSHCAQO-UTBSKANWSA-N
XLogP5.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.58
LogP ≤ 55.74
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-piperidin-1-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(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
(8S,9S,10R,13S,14S)-7,10,13-trimethyl-17-morpholin-4-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-ol
CID 67245932
(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
(7R,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-piperidin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 67226438
(7S,8S,9S,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 88794413
17-acetyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 90949496
(10R,13S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 134212723
(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10778605
(1S,2R,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadeca-8,14-dien-5-one;(1S,2R,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadeca-8,14-dien-6-one
CID 159143516
(8S,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyrimidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-ol
CID 67246159
(9R,10R,13S,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 165070480
(3R,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-piperidin-4-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67226054

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1C=C2CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(N4CCCCC4)=CC[C@H]3[C@H]12.
What is the InChIKey of (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?
The InChIKey is QEBNIWOYSHCAQO-UTBSKANWSA-N. The full InChI is InChI=1S/C25H37NO/c1-17-15-18-16-19(27)9-11-24(18,2)21-10-12-25(3)20(23(17)21)7-8-22(25)26-13-5-4-6-14-26/h8,15,17,20-21,23H,4-7,9-14,16H2,1-3H3/t17?,20-,21+,23-,24-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 367.58 g/mol, XLogP of 5.74, 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-piperidin-1-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67225048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).