(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-(benzylamino)-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-2,3,12-triol

C34H55NO4 — CID 162643827

IUPAC(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-(benzylamino)-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-2,3,12-triol
SMILESCC1(C)[C@@H](O)[C@H](O)C[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@@](C)(O)CCCNCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C34H55NO4/c1-30(2)26-14-17-32(4)27(31(26,3)20-25(37)29(30)38)19-24(36)28-23(13-16-33(28,32)5)34(6,39)15-10-18-35-21-22-11-8-7-9-12-22/h7-9,11-12,23-29,35-39H,10,13-21H2,1-6H3/t23-,24+,25+,26-,27+,28-,29-,31-,32+,33+,34-/m0/s1
InChIKeyICZGQAKVJILHIY-IESYDBOASA-N
MW541.82 g/mol
LogP5.30
Rot. Bonds7

About (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-(benzylamino)-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-2,3,12-triol

(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-(benzylamino)-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-2,3,12-triol (PubChem CID 162643827) has the molecular formula C34H55NO4 and a molecular weight of 541.82 g/mol. Its IUPAC name is (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-(benzylamino)-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-2,3,12-triol.

Molecular Properties

Compound Name(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-(benzylamino)-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-2,3,12-triol
PubChem CID162643827
Molecular FormulaC34H55NO4
Molecular Weight541.82 g/mol
Exact Mass541.41
IUPAC Name(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-(benzylamino)-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-2,3,12-triol
SMILESCC1(C)[C@@H](O)[C@H](O)C[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@@](C)(O)CCCNCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C34H55NO4/c1-30(2)26-14-17-32(4)27(31(26,3)20-25(37)29(30)38)19-24(36)28-23(13-16-33(28,32)5)34(6,39)15-10-18-35-21-22-11-8-7-9-12-22/h7-9,11-12,23-29,35-39H,10,13-21H2,1-6H3/t23-,24+,25+,26-,27+,28-,29-,31-,32+,33+,34-/m0/s1
InChIKeyICZGQAKVJILHIY-IESYDBOASA-N
XLogP5.30
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.82
LogP ≤ 55.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-(benzylamino)-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-2,3,12-triol with MolForge

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Related Compounds

(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[(4-fluorophenyl)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-2,3,12-triol
CID 132523852
(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-(3-phenylpropylamino)pentan-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-2,3,12-triol
CID 132523853
(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2R)-5-[(4-chlorophenyl)methylamino]pentan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 156014986
(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2R)-5-[(4-fluorophenyl)methylamino]pentan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 156017359
(3alpha,5beta,7alpha,8xi,12alpha)-N-benzyl-3,7,12-trihydroxycholan-24-amide
CID 71692073
(3S,10R,13S,17S)-17-(benzylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 46942558
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-(benzylamino)-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 71722580
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[(4-fluorophenyl)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 71722729
(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
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-(2-phenylethylamino)pentan-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 71722875
(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
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-(3-phenylpropylamino)pentan-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 71723028

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-(benzylamino)-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-2,3,12-triol?
The IUPAC name of (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-(benzylamino)-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-2,3,12-triol (CID 162643827) is (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-(benzylamino)-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-2,3,12-triol.
What is the SMILES notation for (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-(benzylamino)-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-2,3,12-triol?
The canonical SMILES for (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-(benzylamino)-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-2,3,12-triol is CC1(C)[C@@H](O)[C@H](O)C[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@@](C)(O)CCCNCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-(benzylamino)-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-2,3,12-triol?
The InChIKey is ICZGQAKVJILHIY-IESYDBOASA-N. The full InChI is InChI=1S/C34H55NO4/c1-30(2)26-14-17-32(4)27(31(26,3)20-25(37)29(30)38)19-24(36)28-23(13-16-33(28,32)5)34(6,39)15-10-18-35-21-22-11-8-7-9-12-22/h7-9,11-12,23-29,35-39H,10,13-21H2,1-6H3/t23-,24+,25+,26-,27+,28-,29-,31-,32+,33+,34-/m0/s1.
What are the key properties of (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-(benzylamino)-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-2,3,12-triol?
(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-(benzylamino)-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-2,3,12-triol has a molecular weight of 541.82 g/mol, XLogP of 5.30, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-(benzylamino)-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-2,3,12-triol is sourced from PubChem (CID 162643827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).