[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acetamido-3-(4-nitrooxybutanoylsulfanyl)propanoate

C30H40N2O11S — CID 20805166

About [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acetamido-3-(4-nitrooxybutanoylsulfanyl)propanoate

[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acetamido-3-(4-nitrooxybutanoylsulfanyl)propanoate (PubChem CID 20805166) has the molecular formula C30H40N2O11S and a molecular weight of 636.72 g/mol. Its IUPAC name is [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acetamido-3-(4-nitrooxybutanoylsulfanyl)propanoate.

Molecular Properties

• Compound Name: [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acetamido-3-(4-nitrooxybutanoylsulfanyl)propanoate
• PubChem CID: 20805166
• Molecular Formula: C30H40N2O11S
• Molecular Weight: 636.72 g/mol
• Exact Mass: 636.24
• IUPAC Name: [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acetamido-3-(4-nitrooxybutanoylsulfanyl)propanoate
• SMILES: CC(=O)NC(CSC(=O)CCCO[N+](=O)[O-])C(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
• InChI: InChI=1S/C30H40N2O11S/c1-17(33)31-22(16-44-25(37)5-4-12-43-32(40)41)27(38)42-15-24(36)30(39)11-9-21-20-7-6-18-13-19(34)8-10-28(18,2)26(20)23(35)14-29(21,30)3/h8,10,13,20-23,26,35,39H,4-7,9,11-12,14-16H2,1-3H3,(H,31,33)
• InChIKey: UNHBXUXVMNTXRK-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 199.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.72
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acetamido-3-(4-nitrooxybutanoylsulfanyl)propanoate?

The IUPAC name of [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acetamido-3-(4-nitrooxybutanoylsulfanyl)propanoate (CID 20805166) is [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acetamido-3-(4-nitrooxybutanoylsulfanyl)propanoate.

What is the SMILES notation for [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acetamido-3-(4-nitrooxybutanoylsulfanyl)propanoate?

The canonical SMILES for [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acetamido-3-(4-nitrooxybutanoylsulfanyl)propanoate is CC(=O)NC(CSC(=O)CCCO[N+](=O)[O-])C(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C.

What is the InChIKey of [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acetamido-3-(4-nitrooxybutanoylsulfanyl)propanoate?

The InChIKey is UNHBXUXVMNTXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O11S/c1-17(33)31-22(16-44-25(37)5-4-12-43-32(40)41)27(38)42-15-24(36)30(39)11-9-21-20-7-6-18-13-19(34)8-10-28(18,2)26(20)23(35)14-29(21,30)3/h8,10,13,20-23,26,35,39H,4-7,9,11-12,14-16H2,1-3H3,(H,31,33).

What are the key properties of [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acetamido-3-(4-nitrooxybutanoylsulfanyl)propanoate?

[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acetamido-3-(4-nitrooxybutanoylsulfanyl)propanoate has a molecular weight of 636.72 g/mol, XLogP of 1.86, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acetamido-3-(4-nitrooxybutanoylsulfanyl)propanoate is sourced from PubChem (CID 20805166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).