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

C26H42O2 — CID 176721043

IUPAC(5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,13-dimethyl-10-(trideuteriomethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one
SMILES[2H]C([2H])([2H])[C@]12CC[C@](C)(O)CC1=CC[C@H]1[C@@H]3CC[C@H]([C@H](C)CCC(C)=O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C26H42O2/c1-17(6-7-18(2)27)21-10-11-22-20-9-8-19-16-24(3,28)14-15-25(19,4)23(20)12-13-26(21,22)5/h8,17,20-23,28H,6-7,9-16H2,1-5H3/t17-,20+,21-,22+,23+,24+,25+,26-/m1/s1/i4D3
InChIKeyCOFIXGYPTCQMPE-MMOKVAPMSA-N
MW389.64 g/mol
LogP6.32
Rot. Bonds5

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

(5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,13-dimethyl-10-(trideuteriomethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one (PubChem CID 176721043) has the molecular formula C26H42O2 and a molecular weight of 389.64 g/mol. Its IUPAC name is (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,13-dimethyl-10-(trideuteriomethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one.

Molecular Properties

Compound Name(5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,13-dimethyl-10-(trideuteriomethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one
PubChem CID176721043
Molecular FormulaC26H42O2
Molecular Weight389.64 g/mol
Exact Mass389.34
IUPAC Name(5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,13-dimethyl-10-(trideuteriomethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one
SMILES[2H]C([2H])([2H])[C@]12CC[C@](C)(O)CC1=CC[C@H]1[C@@H]3CC[C@H]([C@H](C)CCC(C)=O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C26H42O2/c1-17(6-7-18(2)27)21-10-11-22-20-9-8-19-16-24(3,28)14-15-25(19,4)23(20)12-13-26(21,22)5/h8,17,20-23,28H,6-7,9-16H2,1-5H3/t17-,20+,21-,22+,23+,24+,25+,26-/m1/s1/i4D3
InChIKeyCOFIXGYPTCQMPE-MMOKVAPMSA-N
XLogP6.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.64
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-16,16-dideuterio-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one
CID 176721058
(5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one
CID 170100403
4-(3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methoxy-N-methylpentanamide
CID 123366953
(3S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 45044261
1-[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]cyclobutane-1-carbonitrile
CID 167490107
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(hydroxymethyl)-6,7-dimethyloctan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 138605763
(3S,10R,13R,17R)-10,13-dimethyl-3-(trideuteriomethyl)-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 176721062
(3S,8S,9S,10R,13R,14S)-3,10,13-trimethyl-17-[(2R)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 138604567
(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-olate
CID 172574910
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 138605784
(3S,10R,13R,17R)-17-(5-hydroxy-5-methyloctan-2-yl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 167213776
(3S,8S,9S,10R,13R,14S,17R)-17-[(5S)-5-hydroxy-6-phenylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 139401247

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,13-dimethyl-10-(trideuteriomethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one?
The IUPAC name of (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,13-dimethyl-10-(trideuteriomethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one (CID 176721043) is (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,13-dimethyl-10-(trideuteriomethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one.
What is the SMILES notation for (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,13-dimethyl-10-(trideuteriomethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one?
The canonical SMILES for (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,13-dimethyl-10-(trideuteriomethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one is [2H]C([2H])([2H])[C@]12CC[C@](C)(O)CC1=CC[C@H]1[C@@H]3CC[C@H]([C@H](C)CCC(C)=O)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,13-dimethyl-10-(trideuteriomethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one?
The InChIKey is COFIXGYPTCQMPE-MMOKVAPMSA-N. The full InChI is InChI=1S/C26H42O2/c1-17(6-7-18(2)27)21-10-11-22-20-9-8-19-16-24(3,28)14-15-25(19,4)23(20)12-13-26(21,22)5/h8,17,20-23,28H,6-7,9-16H2,1-5H3/t17-,20+,21-,22+,23+,24+,25+,26-/m1/s1/i4D3.
What are the key properties of (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,13-dimethyl-10-(trideuteriomethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one?
(5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,13-dimethyl-10-(trideuteriomethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one has a molecular weight of 389.64 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,13-dimethyl-10-(trideuteriomethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one is sourced from PubChem (CID 176721043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).