[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(3-nitrooxypropyl)piperazin-1-yl]acetate

C30H45N3O9 — CID 10312222

About [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(3-nitrooxypropyl)piperazin-1-yl]acetate

[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(3-nitrooxypropyl)piperazin-1-yl]acetate (PubChem CID 10312222) has the molecular formula C30H45N3O9 and a molecular weight of 591.70 g/mol. Its IUPAC name is [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(3-nitrooxypropyl)piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(3-nitrooxypropyl)piperazin-1-yl]acetate
• PubChem CID: 10312222
• Molecular Formula: C30H45N3O9
• Molecular Weight: 591.70 g/mol
• Exact Mass: 591.32
• IUPAC Name: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(3-nitrooxypropyl)piperazin-1-yl]acetate
• SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CN1CCN(CCCO[N+](=O)[O-])CC1
• InChI: InChI=1S/C30H45N3O9/c1-28-8-6-21(34)16-20(28)4-5-22-23-7-9-30(38,29(23,2)17-24(35)27(22)28)25(36)19-41-26(37)18-32-13-11-31(12-14-32)10-3-15-42-33(39)40/h16,22-24,27,35,38H,3-15,17-19H2,1-2H3/t22-,23-,24-,27+,28-,29-,30-/m0/s1
• InChIKey: HQVDZPIQVCRTQN-WXWSXMEKSA-N
• XLogP: 1.55
• TPSA: 159.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.70
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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'}

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-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(3-nitrooxypropyl)piperazin-1-yl]acetate?

The IUPAC name of [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(3-nitrooxypropyl)piperazin-1-yl]acetate (CID 10312222) is [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(3-nitrooxypropyl)piperazin-1-yl]acetate.

What is the SMILES notation for [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(3-nitrooxypropyl)piperazin-1-yl]acetate?

The canonical SMILES for [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(3-nitrooxypropyl)piperazin-1-yl]acetate is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CN1CCN(CCCO[N+](=O)[O-])CC1.

What is the InChIKey of [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(3-nitrooxypropyl)piperazin-1-yl]acetate?

The InChIKey is HQVDZPIQVCRTQN-WXWSXMEKSA-N. The full InChI is InChI=1S/C30H45N3O9/c1-28-8-6-21(34)16-20(28)4-5-22-23-7-9-30(38,29(23,2)17-24(35)27(22)28)25(36)19-41-26(37)18-32-13-11-31(12-14-32)10-3-15-42-33(39)40/h16,22-24,27,35,38H,3-15,17-19H2,1-2H3/t22-,23-,24-,27+,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-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(3-nitrooxypropyl)piperazin-1-yl]acetate?

[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(3-nitrooxypropyl)piperazin-1-yl]acetate has a molecular weight of 591.70 g/mol, XLogP of 1.55, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(3-nitrooxypropyl)piperazin-1-yl]acetate is sourced from PubChem (CID 10312222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).