[2-[(8S,9S,10R,11S,13S,14S,17R)-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] (2R)-2-acetamido-3-(4-nitrooxybutanoylsulfanyl)propanoate

C30H40N2O11S — CID 12993151

About [2-[(8S,9S,10R,11S,13S,14S,17R)-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] (2R)-2-acetamido-3-(4-nitrooxybutanoylsulfanyl)propanoate

[2-[(8S,9S,10R,11S,13S,14S,17R)-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] (2R)-2-acetamido-3-(4-nitrooxybutanoylsulfanyl)propanoate (PubChem CID 12993151) has the molecular formula C30H40N2O11S and a molecular weight of 636.72 g/mol. Its IUPAC name is [2-[(8S,9S,10R,11S,13S,14S,17R)-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] (2R)-2-acetamido-3-(4-nitrooxybutanoylsulfanyl)propanoate.

Molecular Properties

• Compound Name: [2-[(8S,9S,10R,11S,13S,14S,17R)-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] (2R)-2-acetamido-3-(4-nitrooxybutanoylsulfanyl)propanoate
• PubChem CID: 12993151
• Molecular Formula: C30H40N2O11S
• Molecular Weight: 636.72 g/mol
• Exact Mass: 636.24
• IUPAC Name: [2-[(8S,9S,10R,11S,13S,14S,17R)-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] (2R)-2-acetamido-3-(4-nitrooxybutanoylsulfanyl)propanoate
• SMILES: CC(=O)N[C@@H](CSC(=O)CCCO[N+](=O)[O-])C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
• 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)/t20-,21-,22-,23-,26+,28-,29-,30-/m0/s1
• InChIKey: UNHBXUXVMNTXRK-LYDZQZDVSA-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-[(8S,9S,10R,11S,13S,14S,17R)-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] (2R)-2-acetamido-3-(4-nitrooxybutanoylsulfanyl)propanoate?

The IUPAC name of [2-[(8S,9S,10R,11S,13S,14S,17R)-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] (2R)-2-acetamido-3-(4-nitrooxybutanoylsulfanyl)propanoate (CID 12993151) is [2-[(8S,9S,10R,11S,13S,14S,17R)-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] (2R)-2-acetamido-3-(4-nitrooxybutanoylsulfanyl)propanoate.

What is the SMILES notation for [2-[(8S,9S,10R,11S,13S,14S,17R)-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] (2R)-2-acetamido-3-(4-nitrooxybutanoylsulfanyl)propanoate?

The canonical SMILES for [2-[(8S,9S,10R,11S,13S,14S,17R)-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] (2R)-2-acetamido-3-(4-nitrooxybutanoylsulfanyl)propanoate is CC(=O)N[C@@H](CSC(=O)CCCO[N+](=O)[O-])C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.

What is the InChIKey of [2-[(8S,9S,10R,11S,13S,14S,17R)-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] (2R)-2-acetamido-3-(4-nitrooxybutanoylsulfanyl)propanoate?

The InChIKey is UNHBXUXVMNTXRK-LYDZQZDVSA-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)/t20-,21-,22-,23-,26+,28-,29-,30-/m0/s1.

What are the key properties of [2-[(8S,9S,10R,11S,13S,14S,17R)-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] (2R)-2-acetamido-3-(4-nitrooxybutanoylsulfanyl)propanoate?

[2-[(8S,9S,10R,11S,13S,14S,17R)-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] (2R)-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-[(8S,9S,10R,11S,13S,14S,17R)-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] (2R)-2-acetamido-3-(4-nitrooxybutanoylsulfanyl)propanoate is sourced from PubChem (CID 12993151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).