(8S,9S,10R,13R,14S,17R)-17-(3-hydroxypropyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C22H32O2 — CID 148548021

IUPAC(8S,9S,10R,13R,14S,17R)-17-(3-hydroxypropyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2CCCO
InChIInChI=1S/C22H32O2/c1-21-12-10-20-18(19(21)8-6-15(21)4-3-13-23)7-5-16-14-17(24)9-11-22(16,20)2/h9,11,14-15,18-20,23H,3-8,10,12-13H2,1-2H3/t15-,18-,19-,20-,21+,22-/m0/s1
InChIKeyBYESXDHLDPBNEA-USUWBSJTSA-N
MW328.50 g/mol
LogP4.68
Rot. Bonds3

About (8S,9S,10R,13R,14S,17R)-17-(3-hydroxypropyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,13R,14S,17R)-17-(3-hydroxypropyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 148548021) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17R)-17-(3-hydroxypropyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,17R)-17-(3-hydroxypropyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID148548021
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name(8S,9S,10R,13R,14S,17R)-17-(3-hydroxypropyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2CCCO
InChIInChI=1S/C22H32O2/c1-21-12-10-20-18(19(21)8-6-15(21)4-3-13-23)7-5-16-14-17(24)9-11-22(16,20)2/h9,11,14-15,18-20,23H,3-8,10,12-13H2,1-2H3/t15-,18-,19-,20-,21+,22-/m0/s1
InChIKeyBYESXDHLDPBNEA-USUWBSJTSA-N
XLogP4.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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

Analyze (8S,9S,10R,13R,14S,17R)-17-(3-hydroxypropyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 22850613
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 121225309
(8R,10R,13S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 46780880
(10R,13R,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 162385960
(8S,9S,10R,13R,14S)-10,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154118159
(8S,9S,10R,13S,14S)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 2724132
(10R,13S,17R)-17-ethynyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 54519865
(8R,9S,10R,13S,14S,16R,17R)-16,17-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 122228219
17-but-1-en-2-yl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;methanol
CID 142421265
(8R,9R,10R,13S,14S)-17-(methoxymethoxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 70117500
(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 23427634
(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 58483154

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17R)-17-(3-hydroxypropyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13R,14S,17R)-17-(3-hydroxypropyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 148548021) is (8S,9S,10R,13R,14S,17R)-17-(3-hydroxypropyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13R,14S,17R)-17-(3-hydroxypropyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13R,14S,17R)-17-(3-hydroxypropyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2CCCO.
What is the InChIKey of (8S,9S,10R,13R,14S,17R)-17-(3-hydroxypropyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is BYESXDHLDPBNEA-USUWBSJTSA-N. The full InChI is InChI=1S/C22H32O2/c1-21-12-10-20-18(19(21)8-6-15(21)4-3-13-23)7-5-16-14-17(24)9-11-22(16,20)2/h9,11,14-15,18-20,23H,3-8,10,12-13H2,1-2H3/t15-,18-,19-,20-,21+,22-/m0/s1.
What are the key properties of (8S,9S,10R,13R,14S,17R)-17-(3-hydroxypropyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13R,14S,17R)-17-(3-hydroxypropyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 328.50 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 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-hydroxypropyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 148548021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).