(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[2-(4-chlorophenyl)ethylamino]-2-hydroxypentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol

C35H56ClNO3 — CID 71722876

IUPAC(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[2-(4-chlorophenyl)ethylamino]-2-hydroxypentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@@](C)(O)CCCNCCc5ccc(Cl)cc5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C35H56ClNO3/c1-31(2)27-13-19-33(4)28(32(27,3)17-14-29(31)39)22-26(38)30-25(12-18-34(30,33)5)35(6,40)16-7-20-37-21-15-23-8-10-24(36)11-9-23/h8-11,25-30,37-40H,7,12-22H2,1-6H3/t25-,26+,27-,28+,29-,30-,32-,33+,34+,35-/m0/s1
InChIKeyJFEZEYQMFWUNMP-UWJYMKDWSA-N
MW574.29 g/mol
LogP7.02
Rot. Bonds8

About (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[2-(4-chlorophenyl)ethylamino]-2-hydroxypentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol

(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[2-(4-chlorophenyl)ethylamino]-2-hydroxypentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol (PubChem CID 71722876) has the molecular formula C35H56ClNO3 and a molecular weight of 574.29 g/mol. Its IUPAC name is (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[2-(4-chlorophenyl)ethylamino]-2-hydroxypentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol.

Molecular Properties

Compound Name(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[2-(4-chlorophenyl)ethylamino]-2-hydroxypentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
PubChem CID71722876
Molecular FormulaC35H56ClNO3
Molecular Weight574.29 g/mol
Exact Mass573.39
IUPAC Name(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[2-(4-chlorophenyl)ethylamino]-2-hydroxypentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@@](C)(O)CCCNCCc5ccc(Cl)cc5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C35H56ClNO3/c1-31(2)27-13-19-33(4)28(32(27,3)17-14-29(31)39)22-26(38)30-25(12-18-34(30,33)5)35(6,40)16-7-20-37-21-15-23-8-10-24(36)11-9-23/h8-11,25-30,37-40H,7,12-22H2,1-6H3/t25-,26+,27-,28+,29-,30-,32-,33+,34+,35-/m0/s1
InChIKeyJFEZEYQMFWUNMP-UWJYMKDWSA-N
XLogP7.02
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.29
LogP ≤ 57.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[2-(4-chlorophenyl)ethylamino]-2-hydroxypentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[2-(4-chlorophenyl)ethylamino]-2-hydroxypentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol?
The IUPAC name of (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[2-(4-chlorophenyl)ethylamino]-2-hydroxypentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol (CID 71722876) is (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[2-(4-chlorophenyl)ethylamino]-2-hydroxypentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol.
What is the SMILES notation for (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[2-(4-chlorophenyl)ethylamino]-2-hydroxypentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol?
The canonical SMILES for (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[2-(4-chlorophenyl)ethylamino]-2-hydroxypentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol is CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@@](C)(O)CCCNCCc5ccc(Cl)cc5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[2-(4-chlorophenyl)ethylamino]-2-hydroxypentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol?
The InChIKey is JFEZEYQMFWUNMP-UWJYMKDWSA-N. The full InChI is InChI=1S/C35H56ClNO3/c1-31(2)27-13-19-33(4)28(32(27,3)17-14-29(31)39)22-26(38)30-25(12-18-34(30,33)5)35(6,40)16-7-20-37-21-15-23-8-10-24(36)11-9-23/h8-11,25-30,37-40H,7,12-22H2,1-6H3/t25-,26+,27-,28+,29-,30-,32-,33+,34+,35-/m0/s1.
What are the key properties of (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[2-(4-chlorophenyl)ethylamino]-2-hydroxypentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol?
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[2-(4-chlorophenyl)ethylamino]-2-hydroxypentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol has a molecular weight of 574.29 g/mol, XLogP of 7.02, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[2-(4-chlorophenyl)ethylamino]-2-hydroxypentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol is sourced from PubChem (CID 71722876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).