(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
Data last refreshed: (MolForge compound catalog, from PubChem)
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 CID | 167509651 |
| Molecular Formula | C31H43ClN2O3 |
| Molecular Weight | 527.15 g/mol |
| Exact Mass | 526.30 |
| 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 |
| SMILES | 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 |
| InChI | 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 |
| InChIKey | SOLHCNFKMKCTCC-JFGSNMDKSA-N |
| XLogP | 5.81 |
| TPSA | 86.47 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 37 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 527.15 |
| LogP ≤ 5 | 5.81 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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).
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Sources
- PubChem CID 167509651 — identifiers, structure, computed properties (public domain)
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