(3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-anilino-5-phenylpentan-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-diol

C36H51NO2 — CID 162397062

IUPAC(3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-anilino-5-phenylpentan-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-diol
SMILESC[C@H](CCC(Nc1ccccc1)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C36H51NO2/c1-24(14-17-32(25-10-6-4-7-11-25)37-27-12-8-5-9-13-27)29-15-16-30-34-31(19-21-36(29,30)3)35(2)20-18-28(38)22-26(35)23-33(34)39/h4-13,24,26,28-34,37-39H,14-23H2,1-3H3/t24-,26+,28-,29-,30+,31+,32?,33-,34+,35+,36-/m1/s1
InChIKeyFUOGMWMHSPKICS-TULGSBBMSA-N
MW529.81 g/mol
LogP8.25
Rot. Bonds7

About (3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-anilino-5-phenylpentan-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-diol

(3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-anilino-5-phenylpentan-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-diol (PubChem CID 162397062) has the molecular formula C36H51NO2 and a molecular weight of 529.81 g/mol. Its IUPAC name is (3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-anilino-5-phenylpentan-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-diol.

Molecular Properties

Compound Name(3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-anilino-5-phenylpentan-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-diol
PubChem CID162397062
Molecular FormulaC36H51NO2
Molecular Weight529.81 g/mol
Exact Mass529.39
IUPAC Name(3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-anilino-5-phenylpentan-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-diol
SMILESC[C@H](CCC(Nc1ccccc1)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C36H51NO2/c1-24(14-17-32(25-10-6-4-7-11-25)37-27-12-8-5-9-13-27)29-15-16-30-34-31(19-21-36(29,30)3)35(2)20-18-28(38)22-26(35)23-33(34)39/h4-13,24,26,28-34,37-39H,14-23H2,1-3H3/t24-,26+,28-,29-,30+,31+,32?,33-,34+,35+,36-/m1/s1
InChIKeyFUOGMWMHSPKICS-TULGSBBMSA-N
XLogP8.25
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.81
LogP ≤ 58.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-anilino-5-phenylpentan-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-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-anilino-5-phenylpentan-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-diol?
The IUPAC name of (3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-anilino-5-phenylpentan-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-diol (CID 162397062) is (3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-anilino-5-phenylpentan-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-diol.
What is the SMILES notation for (3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-anilino-5-phenylpentan-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-diol?
The canonical SMILES for (3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-anilino-5-phenylpentan-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-diol is C[C@H](CCC(Nc1ccccc1)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-anilino-5-phenylpentan-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-diol?
The InChIKey is FUOGMWMHSPKICS-TULGSBBMSA-N. The full InChI is InChI=1S/C36H51NO2/c1-24(14-17-32(25-10-6-4-7-11-25)37-27-12-8-5-9-13-27)29-15-16-30-34-31(19-21-36(29,30)3)35(2)20-18-28(38)22-26(35)23-33(34)39/h4-13,24,26,28-34,37-39H,14-23H2,1-3H3/t24-,26+,28-,29-,30+,31+,32?,33-,34+,35+,36-/m1/s1.
What are the key properties of (3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-anilino-5-phenylpentan-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-diol?
(3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-anilino-5-phenylpentan-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-diol has a molecular weight of 529.81 g/mol, XLogP of 8.25, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-anilino-5-phenylpentan-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-diol is sourced from PubChem (CID 162397062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).