2-[(3R)-3-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,4-dihydroisoquinolin-1-one

C32H47NO3 — CID 176746888

IUPAC2-[(3R)-3-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,4-dihydroisoquinolin-1-one
SMILESC[C@H](CCN1CCc2ccccc2C1=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H47NO3/c1-20(14-18-33-19-15-21-6-4-5-7-22(21)30(33)36)24-10-11-25-23-8-9-27-29(35)28(34)13-17-32(27,3)26(23)12-16-31(24,25)2/h4-7,20,23-29,34-35H,8-19H2,1-3H3/t20-,23+,24-,25+,26+,27+,28+,29?,31-,32-/m1/s1
InChIKeyIGPATCHVVHDXEG-AXPHEPLXSA-N
MW493.73 g/mol
LogP5.70
Rot. Bonds4

About 2-[(3R)-3-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,4-dihydroisoquinolin-1-one

2-[(3R)-3-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 176746888) has the molecular formula C32H47NO3 and a molecular weight of 493.73 g/mol. Its IUPAC name is 2-[(3R)-3-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(3R)-3-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,4-dihydroisoquinolin-1-one
PubChem CID176746888
Molecular FormulaC32H47NO3
Molecular Weight493.73 g/mol
Exact Mass493.36
IUPAC Name2-[(3R)-3-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,4-dihydroisoquinolin-1-one
SMILESC[C@H](CCN1CCc2ccccc2C1=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H47NO3/c1-20(14-18-33-19-15-21-6-4-5-7-22(21)30(33)36)24-10-11-25-23-8-9-27-29(35)28(34)13-17-32(27,3)26(23)12-16-31(24,25)2/h4-7,20,23-29,34-35H,8-19H2,1-3H3/t20-,23+,24-,25+,26+,27+,28+,29?,31-,32-/m1/s1
InChIKeyIGPATCHVVHDXEG-AXPHEPLXSA-N
XLogP5.70
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.73
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(4S,5R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 45044284
(3S,4S,5R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 124920057
(3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-(2-methylphenyl)hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 172549717
(3R,4R,5S,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 102402829
(3R,4R,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11109560
(3S)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 5321818
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
(1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-[(2-hydroxyphenyl)methoxy]propan-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 22870639
(3S,4S,5S,10R,13R,17R)-17-(5-ethyl-6-methylheptan-2-yl)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 42608415
(3S,4S,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162940047
(4R)-4-[(3S,4R,5S,8S,9S,10R,13R,14S)-4-fluoro-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126640829
(3R)-3-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]butanenitrile
CID 18660529

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(3R)-3-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,4-dihydroisoquinolin-1-one (CID 176746888) is 2-[(3R)-3-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(3R)-3-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(3R)-3-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,4-dihydroisoquinolin-1-one is C[C@H](CCN1CCc2ccccc2C1=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 2-[(3R)-3-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is IGPATCHVVHDXEG-AXPHEPLXSA-N. The full InChI is InChI=1S/C32H47NO3/c1-20(14-18-33-19-15-21-6-4-5-7-22(21)30(33)36)24-10-11-25-23-8-9-27-29(35)28(34)13-17-32(27,3)26(23)12-16-31(24,25)2/h4-7,20,23-29,34-35H,8-19H2,1-3H3/t20-,23+,24-,25+,26+,27+,28+,29?,31-,32-/m1/s1.
What are the key properties of 2-[(3R)-3-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,4-dihydroisoquinolin-1-one?
2-[(3R)-3-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 493.73 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 176746888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).