(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methylquinazolin-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol

C32H46N2O3 — CID 170260131

IUPAC(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methylquinazolin-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
SMILESCc1ccc2nc(CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5[C@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]34C)ncc2c1
InChIInChI=1S/C32H46N2O3/c1-18-5-9-26-20(13-18)17-33-29(34-26)10-6-19(2)23-7-8-24-30-25(16-28(37)32(23,24)4)31(3)12-11-22(35)14-21(31)15-27(30)36/h5,9,13,17,19,21-25,27-28,30,35-37H,6-8,10-12,14-16H2,1-4H3/t19-,21+,22-,23-,24+,25+,27-,28+,30+,31+,32-/m1/s1
InChIKeyCCYBCWKKFJRSOE-MKQCWCPBSA-N
MW506.73 g/mol
LogP5.47
Rot. Bonds4

About (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methylquinazolin-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol

(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methylquinazolin-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol (PubChem CID 170260131) has the molecular formula C32H46N2O3 and a molecular weight of 506.73 g/mol. Its IUPAC name is (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methylquinazolin-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol.

Molecular Properties

Compound Name(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methylquinazolin-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
PubChem CID170260131
Molecular FormulaC32H46N2O3
Molecular Weight506.73 g/mol
Exact Mass506.35
IUPAC Name(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methylquinazolin-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
SMILESCc1ccc2nc(CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5[C@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]34C)ncc2c1
InChIInChI=1S/C32H46N2O3/c1-18-5-9-26-20(13-18)17-33-29(34-26)10-6-19(2)23-7-8-24-30-25(16-28(37)32(23,24)4)31(3)12-11-22(35)14-21(31)15-27(30)36/h5,9,13,17,19,21-25,27-28,30,35-37H,6-8,10-12,14-16H2,1-4H3/t19-,21+,22-,23-,24+,25+,27-,28+,30+,31+,32-/m1/s1
InChIKeyCCYBCWKKFJRSOE-MKQCWCPBSA-N
XLogP5.47
TPSA86.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.73
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methylquinazolin-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol with MolForge

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Related Compounds

(3R,5S,7R,8R,10S,12S,13R,14S,17R)-17-[(2R)-4-(7-chloroquinazolin-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 167509651
(3R,5S,7R,8R,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(5-methylquinazolin-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 167510200
(2R,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-4-(6-chloroquinazolin-2-yl)butan-2-yl]-2,15-dimethyltetracyclo[8.7.1.02,7.011,15]octadecane-5,9,16-triol
CID 167510278
(3R,5S,7R,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-quinazolin-2-ylbutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 170259810
(3R,5R,8R,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-quinazolin-2-ylbutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 170259902
(3R,5S,7S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-pyrido[3,4-d]pyrimidin-2-ylbutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 167510107
(3R,10S,12S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 158173224
(3R,5S,7R,8R,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 170259735
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 167510360
5-fluoro-6-methyl-2-[(3R)-3-[(3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]-3H-quinazolin-4-one
CID 170259740
(4R)-4-[(3R,7R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 70824975
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 139

Frequently Asked Questions

What is the IUPAC name of (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methylquinazolin-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol?
The IUPAC name of (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methylquinazolin-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol (CID 170260131) is (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methylquinazolin-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol.
What is the SMILES notation for (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methylquinazolin-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol?
The canonical SMILES for (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methylquinazolin-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol is Cc1ccc2nc(CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5[C@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]34C)ncc2c1.
What is the InChIKey of (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methylquinazolin-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol?
The InChIKey is CCYBCWKKFJRSOE-MKQCWCPBSA-N. The full InChI is InChI=1S/C32H46N2O3/c1-18-5-9-26-20(13-18)17-33-29(34-26)10-6-19(2)23-7-8-24-30-25(16-28(37)32(23,24)4)31(3)12-11-22(35)14-21(31)15-27(30)36/h5,9,13,17,19,21-25,27-28,30,35-37H,6-8,10-12,14-16H2,1-4H3/t19-,21+,22-,23-,24+,25+,27-,28+,30+,31+,32-/m1/s1.
What are the key properties of (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methylquinazolin-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol?
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methylquinazolin-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol has a molecular weight of 506.73 g/mol, XLogP of 5.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methylquinazolin-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol is sourced from PubChem (CID 170260131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).