4-nitrooxybutyl 3-[4-[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-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxyphenyl]prop-2-enoate

C36H43NO13 — CID 90941062

About 4-nitrooxybutyl 3-[4-[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-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxyphenyl]prop-2-enoate

4-nitrooxybutyl 3-[4-[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-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxyphenyl]prop-2-enoate (PubChem CID 90941062) has the molecular formula C36H43NO13 and a molecular weight of 697.73 g/mol. Its IUPAC name is 4-nitrooxybutyl 3-[4-[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-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: 4-nitrooxybutyl 3-[4-[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-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxyphenyl]prop-2-enoate
• PubChem CID: 90941062
• Molecular Formula: C36H43NO13
• Molecular Weight: 697.73 g/mol
• Exact Mass: 697.27
• IUPAC Name: 4-nitrooxybutyl 3-[4-[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-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxyphenyl]prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C36H43NO13/c1-34-14-12-24(38)19-23(34)8-9-25-26-13-15-36(43,35(26,2)20-27(39)32(25)34)30(40)21-48-33(42)50-28-10-6-22(18-29(28)46-3)7-11-31(41)47-16-4-5-17-49-37(44)45/h6-8,10-12,14,18,25-27,32,39,43H,4-5,9,13,15-17,19-21H2,1-3H3/t25-,26-,27-,32+,34-,35-,36-/m0/s1
• InChIKey: AVBNSZPMPXIKRX-PUUUAFCDSA-N
• XLogP: 4.33
• TPSA: 198.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.73
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
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': 'Michael_acceptor_1', '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-nitrooxybutyl 3-[4-[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-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxyphenyl]prop-2-enoate?

The IUPAC name of 4-nitrooxybutyl 3-[4-[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-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxyphenyl]prop-2-enoate (CID 90941062) is 4-nitrooxybutyl 3-[4-[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-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxyphenyl]prop-2-enoate.

What is the SMILES notation for 4-nitrooxybutyl 3-[4-[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-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxyphenyl]prop-2-enoate?

The canonical SMILES for 4-nitrooxybutyl 3-[4-[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-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxyphenyl]prop-2-enoate is COc1cc(C=CC(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.

What is the InChIKey of 4-nitrooxybutyl 3-[4-[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-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxyphenyl]prop-2-enoate?

The InChIKey is AVBNSZPMPXIKRX-PUUUAFCDSA-N. The full InChI is InChI=1S/C36H43NO13/c1-34-14-12-24(38)19-23(34)8-9-25-26-13-15-36(43,35(26,2)20-27(39)32(25)34)30(40)21-48-33(42)50-28-10-6-22(18-29(28)46-3)7-11-31(41)47-16-4-5-17-49-37(44)45/h6-8,10-12,14,18,25-27,32,39,43H,4-5,9,13,15-17,19-21H2,1-3H3/t25-,26-,27-,32+,34-,35-,36-/m0/s1.

What are the key properties of 4-nitrooxybutyl 3-[4-[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-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxyphenyl]prop-2-enoate?

4-nitrooxybutyl 3-[4-[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-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxyphenyl]prop-2-enoate has a molecular weight of 697.73 g/mol, XLogP of 4.33, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitrooxybutyl 3-[4-[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-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 90941062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).