O-[(3R)-6-[(3S,8R,9S,13R,17S)-8-amino-4,4,9,13-tetramethyl-3-nitroso-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxyhexan-2-yl]hydroxylamine

C34H57N5O6 — CID 118146589

About O-[(3R)-6-[(3S,8R,9S,13R,17S)-8-amino-4,4,9,13-tetramethyl-3-nitroso-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxyhexan-2-yl]hydroxylamine

O-[(3R)-6-[(3S,8R,9S,13R,17S)-8-amino-4,4,9,13-tetramethyl-3-nitroso-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxyhexan-2-yl]hydroxylamine (PubChem CID 118146589) has the molecular formula C34H57N5O6 and a molecular weight of 631.86 g/mol. Its IUPAC name is O-[(3R)-6-[(3S,8R,9S,13R,17S)-8-amino-4,4,9,13-tetramethyl-3-nitroso-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxyhexan-2-yl]hydroxylamine.

Molecular Properties

• Compound Name: O-[(3R)-6-[(3S,8R,9S,13R,17S)-8-amino-4,4,9,13-tetramethyl-3-nitroso-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxyhexan-2-yl]hydroxylamine
• PubChem CID: 118146589
• Molecular Formula: C34H57N5O6
• Molecular Weight: 631.86 g/mol
• Exact Mass: 631.43
• IUPAC Name: O-[(3R)-6-[(3S,8R,9S,13R,17S)-8-amino-4,4,9,13-tetramethyl-3-nitroso-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxyhexan-2-yl]hydroxylamine
• SMILES: CC(C)(ON)[C@@H](CCC[C@H]1CCC2[C@]1(C)CC[C@@]1(C)C3CC[C@H](N=O)C(C)(C)C3=CC[C@@]21N)O[C@H]1C[C@@H](N=O)C[C@@H](CN=O)O1
• InChI: InChI=1S/C34H57N5O6/c1-30(2)24-14-15-34(35)26-12-10-21(32(26,5)16-17-33(34,6)25(24)11-13-27(30)39-42)8-7-9-28(31(3,4)45-36)44-29-19-22(38-41)18-23(43-29)20-37-40/h14,21-23,25-29H,7-13,15-20,35-36H2,1-6H3/t21-,22-,23-,25?,26?,27-,28+,29-,32+,33-,34+/m0/s1
• InChIKey: JZQDWEHIASDMEI-XAZSLIHPSA-N
• XLogP: 7.05
• TPSA: 168.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	631.86
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of O-[(3R)-6-[(3S,8R,9S,13R,17S)-8-amino-4,4,9,13-tetramethyl-3-nitroso-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxyhexan-2-yl]hydroxylamine?

The IUPAC name of O-[(3R)-6-[(3S,8R,9S,13R,17S)-8-amino-4,4,9,13-tetramethyl-3-nitroso-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxyhexan-2-yl]hydroxylamine (CID 118146589) is O-[(3R)-6-[(3S,8R,9S,13R,17S)-8-amino-4,4,9,13-tetramethyl-3-nitroso-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxyhexan-2-yl]hydroxylamine.

What is the SMILES notation for O-[(3R)-6-[(3S,8R,9S,13R,17S)-8-amino-4,4,9,13-tetramethyl-3-nitroso-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxyhexan-2-yl]hydroxylamine?

The canonical SMILES for O-[(3R)-6-[(3S,8R,9S,13R,17S)-8-amino-4,4,9,13-tetramethyl-3-nitroso-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxyhexan-2-yl]hydroxylamine is CC(C)(ON)[C@@H](CCC[C@H]1CCC2[C@]1(C)CC[C@@]1(C)C3CC[C@H](N=O)C(C)(C)C3=CC[C@@]21N)O[C@H]1C[C@@H](N=O)C[C@@H](CN=O)O1.

What is the InChIKey of O-[(3R)-6-[(3S,8R,9S,13R,17S)-8-amino-4,4,9,13-tetramethyl-3-nitroso-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxyhexan-2-yl]hydroxylamine?

The InChIKey is JZQDWEHIASDMEI-XAZSLIHPSA-N. The full InChI is InChI=1S/C34H57N5O6/c1-30(2)24-14-15-34(35)26-12-10-21(32(26,5)16-17-33(34,6)25(24)11-13-27(30)39-42)8-7-9-28(31(3,4)45-36)44-29-19-22(38-41)18-23(43-29)20-37-40/h14,21-23,25-29H,7-13,15-20,35-36H2,1-6H3/t21-,22-,23-,25?,26?,27-,28+,29-,32+,33-,34+/m0/s1.

What are the key properties of O-[(3R)-6-[(3S,8R,9S,13R,17S)-8-amino-4,4,9,13-tetramethyl-3-nitroso-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxyhexan-2-yl]hydroxylamine?

O-[(3R)-6-[(3S,8R,9S,13R,17S)-8-amino-4,4,9,13-tetramethyl-3-nitroso-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxyhexan-2-yl]hydroxylamine has a molecular weight of 631.86 g/mol, XLogP of 7.05, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for O-[(3R)-6-[(3S,8R,9S,13R,17S)-8-amino-4,4,9,13-tetramethyl-3-nitroso-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxyhexan-2-yl]hydroxylamine is sourced from PubChem (CID 118146589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).