[2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate

C29H40N2O13 — CID 123258974

About [2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate

[2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate (PubChem CID 123258974) has the molecular formula C29H40N2O13 and a molecular weight of 624.64 g/mol. Its IUPAC name is [2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate.

Molecular Properties

• Compound Name: [2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate
• PubChem CID: 123258974
• Molecular Formula: C29H40N2O13
• Molecular Weight: 624.64 g/mol
• Exact Mass: 624.25
• IUPAC Name: [2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate
• SMILES: C[C@]12CCC(=O)CC1=CCC1C3CC[C@](OC(=O)CCCO[N+](=O)[O-])(C(=O)COC(=O)CCCO[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@H]12
• InChI: InChI=1S/C29H40N2O13/c1-27-11-9-19(32)15-18(27)7-8-20-21-10-12-29(28(21,2)16-22(33)26(20)27,44-25(36)6-4-14-43-31(39)40)23(34)17-41-24(35)5-3-13-42-30(37)38/h7,20-22,26,33H,3-6,8-17H2,1-2H3/t20?,21?,22-,26+,27-,28-,29-/m0/s1
• InChIKey: AGTKBVXFMIZVJP-BFLBIOACSA-N
• XLogP: 2.86
• TPSA: 211.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.64
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate?

The IUPAC name of [2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate (CID 123258974) is [2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate.

What is the SMILES notation for [2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate?

The canonical SMILES for [2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate is C[C@]12CCC(=O)CC1=CCC1C3CC[C@](OC(=O)CCCO[N+](=O)[O-])(C(=O)COC(=O)CCCO[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@H]12.

What is the InChIKey of [2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate?

The InChIKey is AGTKBVXFMIZVJP-BFLBIOACSA-N. The full InChI is InChI=1S/C29H40N2O13/c1-27-11-9-19(32)15-18(27)7-8-20-21-10-12-29(28(21,2)16-22(33)26(20)27,44-25(36)6-4-14-43-31(39)40)23(34)17-41-24(35)5-3-13-42-30(37)38/h7,20-22,26,33H,3-6,8-17H2,1-2H3/t20?,21?,22-,26+,27-,28-,29-/m0/s1.

What are the key properties of [2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate?

[2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate has a molecular weight of 624.64 g/mol, XLogP of 2.86, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate is sourced from PubChem (CID 123258974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).