1-[(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanone;molecular hydrogen

C29H52O — CID 177001463

IUPAC1-[(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanone;molecular hydrogen
SMILESCC(=O)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.[H][H].[H][H]
InChIInChI=1S/C29H48O.2H2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-23-18-22(21(4)30)14-16-28(23,5)27(24)15-17-29(25,26)6;;/h10,19-20,22,24-27H,7-9,11-18H2,1-6H3;2*1H/t20-,22+,24+,25-,26?,27?,28+,29-;;/m1../s1
InChIKeyOBYHJIQBJSEGQF-IDEQAUTPSA-N
MW416.73 g/mol
LogP8.73
Rot. Bonds6

About 1-[(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanone;molecular hydrogen

1-[(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanone;molecular hydrogen (PubChem CID 177001463) has the molecular formula C29H52O and a molecular weight of 416.73 g/mol. Its IUPAC name is 1-[(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanone;molecular hydrogen.

Molecular Properties

Compound Name1-[(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanone;molecular hydrogen
PubChem CID177001463
Molecular FormulaC29H52O
Molecular Weight416.73 g/mol
Exact Mass416.40
IUPAC Name1-[(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanone;molecular hydrogen
SMILESCC(=O)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.[H][H].[H][H]
InChIInChI=1S/C29H48O.2H2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-23-18-22(21(4)30)14-16-28(23,5)27(24)15-17-29(25,26)6;;/h10,19-20,22,24-27H,7-9,11-18H2,1-6H3;2*1H/t20-,22+,24+,25-,26?,27?,28+,29-;;/m1../s1
InChIKeyOBYHJIQBJSEGQF-IDEQAUTPSA-N
XLogP8.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.73
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanone;molecular hydrogen with MolForge

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Related Compounds

(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 99572962
acetic acid;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 174346079
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol acetate
CID 86738762
ethane;molecular hydrogen;(8S,10R,13R,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 177028676
(3S,8S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171817101
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 304
(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7059635
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 638019
(3S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142983773
(8S,10R,13R,17R)-3-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 163850363
(3S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171764280
(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124909225

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanone;molecular hydrogen?
The IUPAC name of 1-[(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanone;molecular hydrogen (CID 177001463) is 1-[(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanone;molecular hydrogen.
What is the SMILES notation for 1-[(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanone;molecular hydrogen?
The canonical SMILES for 1-[(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanone;molecular hydrogen is CC(=O)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.[H][H].[H][H].
What is the InChIKey of 1-[(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanone;molecular hydrogen?
The InChIKey is OBYHJIQBJSEGQF-IDEQAUTPSA-N. The full InChI is InChI=1S/C29H48O.2H2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-23-18-22(21(4)30)14-16-28(23,5)27(24)15-17-29(25,26)6;;/h10,19-20,22,24-27H,7-9,11-18H2,1-6H3;2*1H/t20-,22+,24+,25-,26?,27?,28+,29-;;/m1../s1.
What are the key properties of 1-[(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanone;molecular hydrogen?
1-[(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanone;molecular hydrogen has a molecular weight of 416.73 g/mol, XLogP of 8.73, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanone;molecular hydrogen is sourced from PubChem (CID 177001463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).