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

C28H39N3O14 — CID 90950978

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

4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate (PubChem CID 90950978) has the molecular formula C28H39N3O14 and a molecular weight of 641.63 g/mol. Its IUPAC name is 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate.

Molecular Properties

• Compound Name: 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate
• PubChem CID: 90950978
• Molecular Formula: C28H39N3O14
• Molecular Weight: 641.63 g/mol
• Exact Mass: 641.24
• IUPAC Name: 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate
• SMILES: C[C@]12CCC(=O)CC1=CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CC(N)C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
• InChI: InChI=1S/C28H39N3O14/c1-26-7-5-16(32)9-15(26)3-4-18-19-6-8-28(37,27(19,2)11-21(33)24(18)26)22(34)14-42-23(35)10-20(29)25(36)43-12-17(45-31(40)41)13-44-30(38)39/h3,17-21,24,33,37H,4-14,29H2,1-2H3/t17?,18-,19-,20?,21-,24+,26-,27-,28-/m0/s1
• InChIKey: HZGBDOXSNDTXDQ-SSKTUACJSA-N
• XLogP: 0.38
• TPSA: 257.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.63
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate?

The IUPAC name of 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate (CID 90950978) is 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate.

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

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

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

The InChIKey is HZGBDOXSNDTXDQ-SSKTUACJSA-N. The full InChI is InChI=1S/C28H39N3O14/c1-26-7-5-16(32)9-15(26)3-4-18-19-6-8-28(37,27(19,2)11-21(33)24(18)26)22(34)14-42-23(35)10-20(29)25(36)43-12-17(45-31(40)41)13-44-30(38)39/h3,17-21,24,33,37H,4-14,29H2,1-2H3/t17?,18-,19-,20?,21-,24+,26-,27-,28-/m0/s1.

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

4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate has a molecular weight of 641.63 g/mol, XLogP of 0.38, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate is sourced from PubChem (CID 90950978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).