(3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-1-quinolin-3-ylpropan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol

C34H47NO2 — CID 164626967

IUPAC(3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-1-quinolin-3-ylpropan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
SMILESC[C@H](Cc1cnc2ccccc2c1)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIInChI=1S/C34H47NO2/c1-21(17-22-18-23-9-7-8-10-27(23)35-20-22)24-15-16-32(4)28-13-11-25-26(12-14-29(36)31(25,2)3)34(28,6)30(37)19-33(24,32)5/h7-11,18,20-21,24,26,28-30,36-37H,12-17,19H2,1-6H3/t21-,24-,26-,28+,29+,30-,32+,33-,34+/m1/s1
InChIKeyITPSILKBIXSBQU-GSXLEOJMSA-N
MW501.76 g/mol
LogP7.35
Rot. Bonds3

About (3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-1-quinolin-3-ylpropan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol

(3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-1-quinolin-3-ylpropan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol (PubChem CID 164626967) has the molecular formula C34H47NO2 and a molecular weight of 501.76 g/mol. Its IUPAC name is (3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-1-quinolin-3-ylpropan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol.

Molecular Properties

Compound Name(3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-1-quinolin-3-ylpropan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
PubChem CID164626967
Molecular FormulaC34H47NO2
Molecular Weight501.76 g/mol
Exact Mass501.36
IUPAC Name(3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-1-quinolin-3-ylpropan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
SMILESC[C@H](Cc1cnc2ccccc2c1)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIInChI=1S/C34H47NO2/c1-21(17-22-18-23-9-7-8-10-27(23)35-20-22)24-15-16-32(4)28-13-11-25-26(12-14-29(36)31(25,2)3)34(28,6)30(37)19-33(24,32)5/h7-11,18,20-21,24,26,28-30,36-37H,12-17,19H2,1-6H3/t21-,24-,26-,28+,29+,30-,32+,33-,34+/m1/s1
InChIKeyITPSILKBIXSBQU-GSXLEOJMSA-N
XLogP7.35
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.76
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-1-quinolin-3-ylpropan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-1-quinolin-3-ylpropan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol?
The IUPAC name of (3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-1-quinolin-3-ylpropan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol (CID 164626967) is (3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-1-quinolin-3-ylpropan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol.
What is the SMILES notation for (3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-1-quinolin-3-ylpropan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol?
The canonical SMILES for (3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-1-quinolin-3-ylpropan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol is C[C@H](Cc1cnc2ccccc2c1)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C.
What is the InChIKey of (3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-1-quinolin-3-ylpropan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol?
The InChIKey is ITPSILKBIXSBQU-GSXLEOJMSA-N. The full InChI is InChI=1S/C34H47NO2/c1-21(17-22-18-23-9-7-8-10-27(23)35-20-22)24-15-16-32(4)28-13-11-25-26(12-14-29(36)31(25,2)3)34(28,6)30(37)19-33(24,32)5/h7-11,18,20-21,24,26,28-30,36-37H,12-17,19H2,1-6H3/t21-,24-,26-,28+,29+,30-,32+,33-,34+/m1/s1.
What are the key properties of (3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-1-quinolin-3-ylpropan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol?
(3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-1-quinolin-3-ylpropan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol has a molecular weight of 501.76 g/mol, XLogP of 7.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-1-quinolin-3-ylpropan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol is sourced from PubChem (CID 164626967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).