(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[(4-chlorophenyl)methylamino]-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

C34H54ClNO3 — CID 71722730

IUPAC(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[(4-chlorophenyl)methylamino]-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)CCCNCc5ccc(Cl)cc5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C34H54ClNO3/c1-30(2)26-13-18-32(4)27(31(26,3)16-14-28(30)38)20-25(37)29-24(12-17-33(29,32)5)34(6,39)15-7-19-36-21-22-8-10-23(35)11-9-22/h8-11,24-29,36-39H,7,12-21H2,1-6H3/t24-,25+,26-,27+,28-,29-,31-,32+,33+,34-/m0/s1
InChIKeyTWAUFKBGVVXDNM-RAMDELSOSA-N
MW560.26 g/mol
LogP6.98
Rot. Bonds7

About (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[(4-chlorophenyl)methylamino]-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-[(4-chlorophenyl)methylamino]-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 71722730) has the molecular formula C34H54ClNO3 and a molecular weight of 560.26 g/mol. Its IUPAC name is (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[(4-chlorophenyl)methylamino]-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-[(4-chlorophenyl)methylamino]-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 CID71722730
Molecular FormulaC34H54ClNO3
Molecular Weight560.26 g/mol
Exact Mass559.38
IUPAC Name(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[(4-chlorophenyl)methylamino]-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)CCCNCc5ccc(Cl)cc5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C34H54ClNO3/c1-30(2)26-13-18-32(4)27(31(26,3)16-14-28(30)38)20-25(37)29-24(12-17-33(29,32)5)34(6,39)15-7-19-36-21-22-8-10-23(35)11-9-22/h8-11,24-29,36-39H,7,12-21H2,1-6H3/t24-,25+,26-,27+,28-,29-,31-,32+,33+,34-/m0/s1
InChIKeyTWAUFKBGVVXDNM-RAMDELSOSA-N
XLogP6.98
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.26
LogP ≤ 56.98
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-[(4-chlorophenyl)methylamino]-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-[(4-chlorophenyl)methylamino]-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-[(4-chlorophenyl)methylamino]-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 71722730) is (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[(4-chlorophenyl)methylamino]-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-[(4-chlorophenyl)methylamino]-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-[(4-chlorophenyl)methylamino]-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)CCCNCc5ccc(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-[(4-chlorophenyl)methylamino]-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 TWAUFKBGVVXDNM-RAMDELSOSA-N. The full InChI is InChI=1S/C34H54ClNO3/c1-30(2)26-13-18-32(4)27(31(26,3)16-14-28(30)38)20-25(37)29-24(12-17-33(29,32)5)34(6,39)15-7-19-36-21-22-8-10-23(35)11-9-22/h8-11,24-29,36-39H,7,12-21H2,1-6H3/t24-,25+,26-,27+,28-,29-,31-,32+,33+,34-/m0/s1.
What are the key properties of (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[(4-chlorophenyl)methylamino]-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-[(4-chlorophenyl)methylamino]-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 560.26 g/mol, XLogP of 6.98, 7 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-[(4-chlorophenyl)methylamino]-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 71722730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).