(3S,9R,13R,14S)-17-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-3-nitro-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

C36H59NO10 — CID 129103094

About (3S,9R,13R,14S)-17-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-3-nitro-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

(3S,9R,13R,14S)-17-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-3-nitro-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one (PubChem CID 129103094) has the molecular formula C36H59NO10 and a molecular weight of 665.87 g/mol. Its IUPAC name is (3S,9R,13R,14S)-17-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-3-nitro-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one.

Molecular Properties

• Compound Name: (3S,9R,13R,14S)-17-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-3-nitro-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
• PubChem CID: 129103094
• Molecular Formula: C36H59NO10
• Molecular Weight: 665.87 g/mol
• Exact Mass: 665.41
• IUPAC Name: (3S,9R,13R,14S)-17-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-3-nitro-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
• SMILES: C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H]([N+](=O)[O-])C4(C)C)[C@]3(C)C(=O)C[C@]12C
• InChI: InChI=1S/C36H59NO10/c1-19(9-14-27(33(4,5)43)47-31-30(42)29(41)28(40)23(18-38)46-31)20-15-16-34(6)24-12-10-21-22(11-13-25(37(44)45)32(21,2)3)36(24,8)26(39)17-35(20,34)7/h10,19-20,22-25,27-31,38,40-43H,9,11-18H2,1-8H3/t19-,20?,22?,23-,24?,25+,27-,28-,29+,30-,31+,34+,35-,36+/m1/s1
• InChIKey: JYWQNDRZBOQIMC-LIFUNHIISA-N
• XLogP: 3.79
• TPSA: 179.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.87
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9R,13R,14S)-17-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-3-nitro-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one?

The IUPAC name of (3S,9R,13R,14S)-17-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-3-nitro-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one (CID 129103094) is (3S,9R,13R,14S)-17-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-3-nitro-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one.

What is the SMILES notation for (3S,9R,13R,14S)-17-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-3-nitro-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one?

The canonical SMILES for (3S,9R,13R,14S)-17-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-3-nitro-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one is C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H]([N+](=O)[O-])C4(C)C)[C@]3(C)C(=O)C[C@]12C.

What is the InChIKey of (3S,9R,13R,14S)-17-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-3-nitro-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one?

The InChIKey is JYWQNDRZBOQIMC-LIFUNHIISA-N. The full InChI is InChI=1S/C36H59NO10/c1-19(9-14-27(33(4,5)43)47-31-30(42)29(41)28(40)23(18-38)46-31)20-15-16-34(6)24-12-10-21-22(11-13-25(37(44)45)32(21,2)3)36(24,8)26(39)17-35(20,34)7/h10,19-20,22-25,27-31,38,40-43H,9,11-18H2,1-8H3/t19-,20?,22?,23-,24?,25+,27-,28-,29+,30-,31+,34+,35-,36+/m1/s1.

What are the key properties of (3S,9R,13R,14S)-17-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-3-nitro-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one?

(3S,9R,13R,14S)-17-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-3-nitro-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one has a molecular weight of 665.87 g/mol, XLogP of 3.79, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9R,13R,14S)-17-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-3-nitro-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 129103094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).