(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-5-phenylmethoxypentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one

C31H46O2 — CID 174877523

IUPAC(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-5-phenylmethoxypentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
SMILESC[C@H](CCCOCc1ccccc1)[C@H]1C(=O)C[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H46O2/c1-22(10-9-19-33-21-23-11-5-4-6-12-23)29-28(32)20-27-25-15-14-24-13-7-8-17-30(24,2)26(25)16-18-31(27,29)3/h4-6,11-12,22,24-27,29H,7-10,13-21H2,1-3H3/t22-,24?,25-,26+,27+,29+,30+,31+/m1/s1
InChIKeyIXQOOVWQKSGWFZ-MTJZHIOQSA-N
MW450.71 g/mol
LogP7.85
Rot. Bonds7

About (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-5-phenylmethoxypentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one

(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-5-phenylmethoxypentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one (PubChem CID 174877523) has the molecular formula C31H46O2 and a molecular weight of 450.71 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-5-phenylmethoxypentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-5-phenylmethoxypentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
PubChem CID174877523
Molecular FormulaC31H46O2
Molecular Weight450.71 g/mol
Exact Mass450.35
IUPAC Name(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-5-phenylmethoxypentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
SMILESC[C@H](CCCOCc1ccccc1)[C@H]1C(=O)C[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H46O2/c1-22(10-9-19-33-21-23-11-5-4-6-12-23)29-28(32)20-27-25-15-14-24-13-7-8-17-30(24,2)26(25)16-18-31(27,29)3/h4-6,11-12,22,24-27,29H,7-10,13-21H2,1-3H3/t22-,24?,25-,26+,27+,29+,30+,31+/m1/s1
InChIKeyIXQOOVWQKSGWFZ-MTJZHIOQSA-N
XLogP7.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.71
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-5-phenylmethoxypentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one with MolForge

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Related Compounds

10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 632781
(8S,9S,10R,13S,14S,17R)-13-methyl-16-oxo-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid
CID 148549265
benzyl 2-[1-[(8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methylpiperidine-1-carboxylate
CID 22215114
(8R,9S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
CID 67727442
(8R,9S,10S,13S,14S,17R)-17-[[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 10626746
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylpentan-1-one
CID 141065738
[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-16-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] dihydrogen phosphate
CID 172682569
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentyl 4-methylbenzenesulfonate
CID 168664875
[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] 4-methylbenzenesulfonate
CID 91580953
3-[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-4-phenylpyrrole-2,5-dione
CID 141039227
2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentoxy]ethanesulfonic acid
CID 144786840
2-[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl]isoindole-1,3-dione
CID 67323557

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-5-phenylmethoxypentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one?
The IUPAC name of (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-5-phenylmethoxypentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one (CID 174877523) is (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-5-phenylmethoxypentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one.
What is the SMILES notation for (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-5-phenylmethoxypentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one?
The canonical SMILES for (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-5-phenylmethoxypentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one is C[C@H](CCCOCc1ccccc1)[C@H]1C(=O)C[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-5-phenylmethoxypentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one?
The InChIKey is IXQOOVWQKSGWFZ-MTJZHIOQSA-N. The full InChI is InChI=1S/C31H46O2/c1-22(10-9-19-33-21-23-11-5-4-6-12-23)29-28(32)20-27-25-15-14-24-13-7-8-17-30(24,2)26(25)16-18-31(27,29)3/h4-6,11-12,22,24-27,29H,7-10,13-21H2,1-3H3/t22-,24?,25-,26+,27+,29+,30+,31+/m1/s1.
What are the key properties of (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-5-phenylmethoxypentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one?
(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-5-phenylmethoxypentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one has a molecular weight of 450.71 g/mol, XLogP of 7.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-5-phenylmethoxypentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 174877523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).