4-[(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]-4-hydroxy-2-[4-(3-nitrooxypropyl)piperazin-1-yl]-3-oxobutanoic acid

C30H45N3O10 — CID 90704739

About 4-[(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]-4-hydroxy-2-[4-(3-nitrooxypropyl)piperazin-1-yl]-3-oxobutanoic acid

4-[(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]-4-hydroxy-2-[4-(3-nitrooxypropyl)piperazin-1-yl]-3-oxobutanoic acid (PubChem CID 90704739) has the molecular formula C30H45N3O10 and a molecular weight of 607.70 g/mol. Its IUPAC name is 4-[(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]-4-hydroxy-2-[4-(3-nitrooxypropyl)piperazin-1-yl]-3-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(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]-4-hydroxy-2-[4-(3-nitrooxypropyl)piperazin-1-yl]-3-oxobutanoic acid
• PubChem CID: 90704739
• Molecular Formula: C30H45N3O10
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.31
• IUPAC Name: 4-[(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]-4-hydroxy-2-[4-(3-nitrooxypropyl)piperazin-1-yl]-3-oxobutanoic acid
• 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)C(=O)C(C(=O)O)N1CCN(CCCO[N+](=O)[O-])CC1
• InChI: InChI=1S/C30H45N3O10/c1-28-8-6-19(34)16-18(28)4-5-20-21-7-9-30(40,29(21,2)17-22(35)23(20)28)26(37)25(36)24(27(38)39)32-13-11-31(12-14-32)10-3-15-43-33(41)42/h16,20-24,26,35,37,40H,3-15,17H2,1-2H3,(H,38,39)/t20-,21-,22-,23+,24?,26?,28-,29-,30-/m0/s1
• InChIKey: QPCJRRZIBXRVAY-OHMKECEQSA-N
• XLogP: 0.82
• TPSA: 190.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 4-[(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]-4-hydroxy-2-[4-(3-nitrooxypropyl)piperazin-1-yl]-3-oxobutanoic acid?

The IUPAC name of 4-[(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]-4-hydroxy-2-[4-(3-nitrooxypropyl)piperazin-1-yl]-3-oxobutanoic acid (CID 90704739) is 4-[(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]-4-hydroxy-2-[4-(3-nitrooxypropyl)piperazin-1-yl]-3-oxobutanoic acid.

What is the SMILES notation for 4-[(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]-4-hydroxy-2-[4-(3-nitrooxypropyl)piperazin-1-yl]-3-oxobutanoic acid?

The canonical SMILES for 4-[(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]-4-hydroxy-2-[4-(3-nitrooxypropyl)piperazin-1-yl]-3-oxobutanoic acid 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)C(=O)C(C(=O)O)N1CCN(CCCO[N+](=O)[O-])CC1.

What is the InChIKey of 4-[(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]-4-hydroxy-2-[4-(3-nitrooxypropyl)piperazin-1-yl]-3-oxobutanoic acid?

The InChIKey is QPCJRRZIBXRVAY-OHMKECEQSA-N. The full InChI is InChI=1S/C30H45N3O10/c1-28-8-6-19(34)16-18(28)4-5-20-21-7-9-30(40,29(21,2)17-22(35)23(20)28)26(37)25(36)24(27(38)39)32-13-11-31(12-14-32)10-3-15-43-33(41)42/h16,20-24,26,35,37,40H,3-15,17H2,1-2H3,(H,38,39)/t20-,21-,22-,23+,24?,26?,28-,29-,30-/m0/s1.

What are the key properties of 4-[(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]-4-hydroxy-2-[4-(3-nitrooxypropyl)piperazin-1-yl]-3-oxobutanoic acid?

4-[(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]-4-hydroxy-2-[4-(3-nitrooxypropyl)piperazin-1-yl]-3-oxobutanoic acid has a molecular weight of 607.70 g/mol, XLogP of 0.82, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(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]-4-hydroxy-2-[4-(3-nitrooxypropyl)piperazin-1-yl]-3-oxobutanoic acid is sourced from PubChem (CID 90704739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).