(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

C31H43ClN2O3 — CID 167509651

IUPAC(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
SMILESC[C@H](CCc1ncc2ccc(Cl)cc2n1)[C@H]1CC[C@H]2[C@H]3C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
InChIInChI=1S/C31H43ClN2O3/c1-17(4-9-28-33-16-18-5-6-20(32)14-25(18)34-28)22-7-8-23-29-24(15-27(37)31(22,23)3)30(2)11-10-21(35)12-19(30)13-26(29)36/h5-6,14,16-17,19,21-24,26-27,29,35-37H,4,7-13,15H2,1-3H3/t17-,19+,21-,22-,23+,24?,26-,27+,29+,30+,31-/m1/s1
InChIKeySOLHCNFKMKCTCC-JFGSNMDKSA-N
MW527.15 g/mol
LogP5.81
Rot. Bonds4

About (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

(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 (PubChem CID 167509651) has the molecular formula C31H43ClN2O3 and a molecular weight of 527.15 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167509651
Molecular FormulaC31H43ClN2O3
Molecular Weight527.15 g/mol
Exact Mass526.30
IUPAC Name(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
SMILESC[C@H](CCc1ncc2ccc(Cl)cc2n1)[C@H]1CC[C@H]2[C@H]3C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
InChIInChI=1S/C31H43ClN2O3/c1-17(4-9-28-33-16-18-5-6-20(32)14-25(18)34-28)22-7-8-23-29-24(15-27(37)31(22,23)3)30(2)11-10-21(35)12-19(30)13-26(29)36/h5-6,14,16-17,19,21-24,26-27,29,35-37H,4,7-13,15H2,1-3H3/t17-,19+,21-,22-,23+,24?,26-,27+,29+,30+,31-/m1/s1
InChIKeySOLHCNFKMKCTCC-JFGSNMDKSA-N
XLogP5.81
TPSA86.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.15
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
4-(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)pentanoyl chloride
CID 19107243
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13S,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]pentanal
CID 135393509
(4R)-N-(3-chlorophenyl)-4-[(3R,7R,10S,12S,13R,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]pentanamide
CID 155941590
(3S,5R,7R,8S,9R,10S,12R,13S,14R,17S)-17-[(2R)-4-(dimethylamino)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 124914706
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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CCc1ncc2ccc(Cl)cc2n1)[C@H]1CC[C@H]2[C@H]3C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O.
What is the InChIKey of (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?
The InChIKey is SOLHCNFKMKCTCC-JFGSNMDKSA-N. The full InChI is InChI=1S/C31H43ClN2O3/c1-17(4-9-28-33-16-18-5-6-20(32)14-25(18)34-28)22-7-8-23-29-24(15-27(37)31(22,23)3)30(2)11-10-21(35)12-19(30)13-26(29)36/h5-6,14,16-17,19,21-24,26-27,29,35-37H,4,7-13,15H2,1-3H3/t17-,19+,21-,22-,23+,24?,26-,27+,29+,30+,31-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 527.15 g/mol, XLogP of 5.81, 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,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 is sourced from PubChem (CID 167509651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).