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

C33H48N2O3 — CID 167510414

IUPAC(3R,5S,7R,8R,10S,12S,13R,14S,17R)-12-methoxy-10,13-dimethyl-17-[(3R)-1-quinazolin-2-ylpentan-3-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILESCC[C@H](CCc1ncc2ccccc2n1)[C@H]1CC[C@H]2[C@H]3C(C[C@H](OC)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
InChIInChI=1S/C33H48N2O3/c1-5-20(10-13-30-34-19-21-8-6-7-9-27(21)35-30)24-11-12-25-31-26(18-29(38-4)33(24,25)3)32(2)15-14-23(36)16-22(32)17-28(31)37/h6-9,19-20,22-26,28-29,31,36-37H,5,10-18H2,1-4H3/t20-,22+,23-,24-,25+,26?,28-,29+,31+,32+,33-/m1/s1
InChIKeyMGRJDLCHZJQGLB-IXRYIDFMSA-N
MW520.76 g/mol
LogP6.20
Rot. Bonds6

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

(3R,5S,7R,8R,10S,12S,13R,14S,17R)-12-methoxy-10,13-dimethyl-17-[(3R)-1-quinazolin-2-ylpentan-3-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (PubChem CID 167510414) has the molecular formula C33H48N2O3 and a molecular weight of 520.76 g/mol. Its IUPAC name is (3R,5S,7R,8R,10S,12S,13R,14S,17R)-12-methoxy-10,13-dimethyl-17-[(3R)-1-quinazolin-2-ylpentan-3-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

Compound Name(3R,5S,7R,8R,10S,12S,13R,14S,17R)-12-methoxy-10,13-dimethyl-17-[(3R)-1-quinazolin-2-ylpentan-3-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
PubChem CID167510414
Molecular FormulaC33H48N2O3
Molecular Weight520.76 g/mol
Exact Mass520.37
IUPAC Name(3R,5S,7R,8R,10S,12S,13R,14S,17R)-12-methoxy-10,13-dimethyl-17-[(3R)-1-quinazolin-2-ylpentan-3-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILESCC[C@H](CCc1ncc2ccccc2n1)[C@H]1CC[C@H]2[C@H]3C(C[C@H](OC)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
InChIInChI=1S/C33H48N2O3/c1-5-20(10-13-30-34-19-21-8-6-7-9-27(21)35-30)24-11-12-25-31-26(18-29(38-4)33(24,25)3)32(2)15-14-23(36)16-22(32)17-28(31)37/h6-9,19-20,22-26,28-29,31,36-37H,5,10-18H2,1-4H3/t20-,22+,23-,24-,25+,26?,28-,29+,31+,32+,33-/m1/s1
InChIKeyMGRJDLCHZJQGLB-IXRYIDFMSA-N
XLogP6.20
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.76
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,7R,8R,10S,12S,13R,14S,17R)-12-methoxy-10,13-dimethyl-17-[(3R)-1-quinazolin-2-ylpentan-3-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The IUPAC name of (3R,5S,7R,8R,10S,12S,13R,14S,17R)-12-methoxy-10,13-dimethyl-17-[(3R)-1-quinazolin-2-ylpentan-3-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (CID 167510414) is (3R,5S,7R,8R,10S,12S,13R,14S,17R)-12-methoxy-10,13-dimethyl-17-[(3R)-1-quinazolin-2-ylpentan-3-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.
What is the SMILES notation for (3R,5S,7R,8R,10S,12S,13R,14S,17R)-12-methoxy-10,13-dimethyl-17-[(3R)-1-quinazolin-2-ylpentan-3-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The canonical SMILES for (3R,5S,7R,8R,10S,12S,13R,14S,17R)-12-methoxy-10,13-dimethyl-17-[(3R)-1-quinazolin-2-ylpentan-3-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is CC[C@H](CCc1ncc2ccccc2n1)[C@H]1CC[C@H]2[C@H]3C(C[C@H](OC)[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)-12-methoxy-10,13-dimethyl-17-[(3R)-1-quinazolin-2-ylpentan-3-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The InChIKey is MGRJDLCHZJQGLB-IXRYIDFMSA-N. The full InChI is InChI=1S/C33H48N2O3/c1-5-20(10-13-30-34-19-21-8-6-7-9-27(21)35-30)24-11-12-25-31-26(18-29(38-4)33(24,25)3)32(2)15-14-23(36)16-22(32)17-28(31)37/h6-9,19-20,22-26,28-29,31,36-37H,5,10-18H2,1-4H3/t20-,22+,23-,24-,25+,26?,28-,29+,31+,32+,33-/m1/s1.
What are the key properties of (3R,5S,7R,8R,10S,12S,13R,14S,17R)-12-methoxy-10,13-dimethyl-17-[(3R)-1-quinazolin-2-ylpentan-3-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
(3R,5S,7R,8R,10S,12S,13R,14S,17R)-12-methoxy-10,13-dimethyl-17-[(3R)-1-quinazolin-2-ylpentan-3-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol has a molecular weight of 520.76 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 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)-12-methoxy-10,13-dimethyl-17-[(3R)-1-quinazolin-2-ylpentan-3-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is sourced from PubChem (CID 167510414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).