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

C42H69N5O9 — CID 118146550

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

O-[2-methyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-6-[(3S)-4,4,9,13,14-pentamethyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl]hydroxylamine (PubChem CID 118146550) has the molecular formula C42H69N5O9 and a molecular weight of 788.04 g/mol. Its IUPAC name is O-[2-methyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-6-[(3S)-4,4,9,13,14-pentamethyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl]hydroxylamine.

Molecular Properties

• Compound Name: O-[2-methyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-6-[(3S)-4,4,9,13,14-pentamethyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl]hydroxylamine
• PubChem CID: 118146550
• Molecular Formula: C42H69N5O9
• Molecular Weight: 788.04 g/mol
• Exact Mass: 787.51
• IUPAC Name: O-[2-methyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-6-[(3S)-4,4,9,13,14-pentamethyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl]hydroxylamine
• SMILES: CC(CCC(O[C@H]1C[C@@H](N=O)C[C@@H](CN=O)O1)C(C)(C)ON)C1CCC2(C)C3CC=C4C(CC[C@H](O[C@H]5C[C@@H](N=O)C[C@@H](CN=O)O5)C4(C)C)C3(C)CCC12C
• InChI: InChI=1S/C42H69N5O9/c1-25(9-13-35(39(4,5)56-43)55-37-22-27(47-51)20-29(53-37)24-45-49)30-15-16-42(8)33-12-10-31-32(40(33,6)17-18-41(30,42)7)11-14-34(38(31,2)3)54-36-21-26(46-50)19-28(52-36)23-44-48/h10,25-30,32-37H,9,11-24,43H2,1-8H3/t25?,26-,27-,28-,29-,30?,32?,33?,34-,35?,36-,37-,40?,41?,42?/m0/s1
• InChIKey: HOPQXJBNHQCAJA-HIGLHZBKSA-N
• XLogP: 9.26
• TPSA: 189.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.04
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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-[2-methyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-6-[(3S)-4,4,9,13,14-pentamethyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl]hydroxylamine?

The IUPAC name of O-[2-methyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-6-[(3S)-4,4,9,13,14-pentamethyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl]hydroxylamine (CID 118146550) is O-[2-methyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-6-[(3S)-4,4,9,13,14-pentamethyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl]hydroxylamine.

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

The canonical SMILES for O-[2-methyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-6-[(3S)-4,4,9,13,14-pentamethyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl]hydroxylamine is CC(CCC(O[C@H]1C[C@@H](N=O)C[C@@H](CN=O)O1)C(C)(C)ON)C1CCC2(C)C3CC=C4C(CC[C@H](O[C@H]5C[C@@H](N=O)C[C@@H](CN=O)O5)C4(C)C)C3(C)CCC12C.

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

The InChIKey is HOPQXJBNHQCAJA-HIGLHZBKSA-N. The full InChI is InChI=1S/C42H69N5O9/c1-25(9-13-35(39(4,5)56-43)55-37-22-27(47-51)20-29(53-37)24-45-49)30-15-16-42(8)33-12-10-31-32(40(33,6)17-18-41(30,42)7)11-14-34(38(31,2)3)54-36-21-26(46-50)19-28(52-36)23-44-48/h10,25-30,32-37H,9,11-24,43H2,1-8H3/t25?,26-,27-,28-,29-,30?,32?,33?,34-,35?,36-,37-,40?,41?,42?/m0/s1.

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

O-[2-methyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-6-[(3S)-4,4,9,13,14-pentamethyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl]hydroxylamine has a molecular weight of 788.04 g/mol, XLogP of 9.26, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for O-[2-methyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-6-[(3S)-4,4,9,13,14-pentamethyl-3-[(2S,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl]hydroxylamine is sourced from PubChem (CID 118146550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).