(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C22H32O2 — CID 57025711

IUPAC(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC=C(C)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIInChI=1S/C22H32O2/c1-13(2)16-12-14-11-15(23)7-9-21(14,3)18-8-10-22(4)17(20(16)18)5-6-19(22)24/h11,16-20,24H,1,5-10,12H2,2-4H3/t16-,17-,18-,19-,20-,21-,22-/m0/s1
InChIKeyUOPSQPOVXWAHKX-CPDXTSBQSA-N
MW328.50 g/mol
LogP4.68
Rot. Bonds1

About (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 57025711) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID57025711
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC=C(C)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIInChI=1S/C22H32O2/c1-13(2)16-12-14-11-15(23)7-9-21(14,3)18-8-10-22(4)17(20(16)18)5-6-19(22)24/h11,16-20,24H,1,5-10,12H2,2-4H3/t16-,17-,18-,19-,20-,21-,22-/m0/s1
InChIKeyUOPSQPOVXWAHKX-CPDXTSBQSA-N
XLogP4.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(7S,10R,13S,17S)-17-hydroxy-7-[(Z)-4-[(7S,10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]but-2-enyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 46830299
(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7-[(E)-4-[(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]but-2-enyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 164622599
(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7985137
(8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162931702
(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 638016
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6013
(8R,9S,10S,13R,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 40785050
(9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 135012819
(17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432567
(8S,9S,10R,13S,14S,17R)-17-ethynyl-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 87993317
(10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane
CID 143378704
2-acetylsulfanyl-3-[(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]propanoic acid
CID 57269396

Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 57025711) is (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C=C(C)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12.
What is the InChIKey of (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is UOPSQPOVXWAHKX-CPDXTSBQSA-N. The full InChI is InChI=1S/C22H32O2/c1-13(2)16-12-14-11-15(23)7-9-21(14,3)18-8-10-22(4)17(20(16)18)5-6-19(22)24/h11,16-20,24H,1,5-10,12H2,2-4H3/t16-,17-,18-,19-,20-,21-,22-/m0/s1.
What are the key properties of (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 328.50 g/mol, XLogP of 4.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57025711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).