(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-[2-(4-nitrophenyl)ethylamino]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

C35H56N2O5 — CID 71722877

IUPAC(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-[2-(4-nitrophenyl)ethylamino]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
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@@](C)(O)CCCNCCc5ccc([N+](=O)[O-])cc5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C35H56N2O5/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)16-7-20-36-21-15-23-8-10-24(11-9-23)37(41)42/h8-11,25-30,36,38-40H,7,12-22H2,1-6H3/t25-,26+,27-,28+,29-,30-,32-,33+,34+,35-/m0/s1
InChIKeyZGAKTLCUDMGWIV-UWJYMKDWSA-N
MW584.84 g/mol
LogP6.27
Rot. Bonds9

About (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-[2-(4-nitrophenyl)ethylamino]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

(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-[2-(4-nitrophenyl)ethylamino]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 (PubChem CID 71722877) has the molecular formula C35H56N2O5 and a molecular weight of 584.84 g/mol. Its IUPAC name is (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-[2-(4-nitrophenyl)ethylamino]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.

Molecular Properties

Compound Name(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-[2-(4-nitrophenyl)ethylamino]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
PubChem CID71722877
Molecular FormulaC35H56N2O5
Molecular Weight584.84 g/mol
Exact Mass584.42
IUPAC Name(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-[2-(4-nitrophenyl)ethylamino]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
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@@](C)(O)CCCNCCc5ccc([N+](=O)[O-])cc5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C35H56N2O5/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)16-7-20-36-21-15-23-8-10-24(11-9-23)37(41)42/h8-11,25-30,36,38-40H,7,12-22H2,1-6H3/t25-,26+,27-,28+,29-,30-,32-,33+,34+,35-/m0/s1
InChIKeyZGAKTLCUDMGWIV-UWJYMKDWSA-N
XLogP6.27
TPSA115.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.84
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-[2-(4-nitrophenyl)ethylamino]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 with MolForge

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Related Compounds

(3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-5-[2-(4-nitrophenyl)ethylamino]pentan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 156018930
N-[1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-2-(4-nitrophenyl)acetamide
CID 44265458
(2E,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2-[(4-nitrophenyl)methylidene]-1,3,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,12-diol
CID 155521882
(4R)-N-[(4-nitrophenyl)methyl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 155523827
(2E,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2-[(3-nitrophenyl)methylidene]-1,3,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,12-diol
CID 155525708
(4R)-N-[(2-nitrophenyl)methyl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 155563590
4-[7a-methyl-1-methylidene-4-[[(3-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 66838173
(1S,3S,4R)-3-(hydroxymethyl)-4-methyl-4-((3aS,4R,5S,7aS)-7a-methyl-1-methylene-4-((4-nitrobenzylamino)methyl)octahydro-1H-inden-5-yl)cyclohexanol
CID 86268489
(1S,3S,4R)-4-[(4R,7aS)-2-amino-7a-methyl-1-methylidene-4-[[(3-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 90956490
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1-(4-nitrophenyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 141162708
4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;N-methyl-1-(4-nitrophenyl)methanamine
CID 144706232
(1S,3S,4R)-4-[(4S,7aR)-7a-methyl-1-methylidene-4-[(3-nitroanilino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 11318357

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-[2-(4-nitrophenyl)ethylamino]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?
The IUPAC name of (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-[2-(4-nitrophenyl)ethylamino]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 71722877) is (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-[2-(4-nitrophenyl)ethylamino]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.
What is the SMILES notation for (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-[2-(4-nitrophenyl)ethylamino]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?
The canonical SMILES for (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-[2-(4-nitrophenyl)ethylamino]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 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([N+](=O)[O-])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)-2-hydroxy-5-[2-(4-nitrophenyl)ethylamino]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?
The InChIKey is ZGAKTLCUDMGWIV-UWJYMKDWSA-N. The full InChI is InChI=1S/C35H56N2O5/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)16-7-20-36-21-15-23-8-10-24(11-9-23)37(41)42/h8-11,25-30,36,38-40H,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)-2-hydroxy-5-[2-(4-nitrophenyl)ethylamino]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?
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-[2-(4-nitrophenyl)ethylamino]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 has a molecular weight of 584.84 g/mol, XLogP of 6.27, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-[2-(4-nitrophenyl)ethylamino]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 is sourced from PubChem (CID 71722877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).