[(9S,10R,11S,13S,17R)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate

C39H51N3O16 — CID 44633146

About [(9S,10R,11S,13S,17R)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate

[(9S,10R,11S,13S,17R)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate (PubChem CID 44633146) has the molecular formula C39H51N3O16 and a molecular weight of 817.84 g/mol. Its IUPAC name is [(9S,10R,11S,13S,17R)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate.

Molecular Properties

• Compound Name: [(9S,10R,11S,13S,17R)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
• PubChem CID: 44633146
• Molecular Formula: C39H51N3O16
• Molecular Weight: 817.84 g/mol
• Exact Mass: 817.33
• IUPAC Name: [(9S,10R,11S,13S,17R)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
• SMILES: C[C@]12CCC(=O)C=C1CCC1C3CC[C@](OC(=O)CCCO[N+](=O)[O-])(C(=O)COC(=O)Oc4ccc(C[C@H](N)C(=O)OCCCCO[N+](=O)[O-])cc4)[C@@]3(C)C[C@H](O)[C@@H]12
• InChI: InChI=1S/C39H51N3O16/c1-37-15-13-26(43)21-25(37)9-12-28-29-14-16-39(38(29,2)22-31(44)34(28)37,58-33(46)6-5-19-56-42(51)52)32(45)23-54-36(48)57-27-10-7-24(8-11-27)20-30(40)35(47)53-17-3-4-18-55-41(49)50/h7-8,10-11,21,28-31,34,44H,3-6,9,12-20,22-23,40H2,1-2H3/t28?,29?,30-,31-,34+,37-,38-,39-/m0/s1
• InChIKey: GOUAZELZTZEIED-RAUZRFKPSA-N
• XLogP: 3.95
• TPSA: 273.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.84
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(9S,10R,11S,13S,17R)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?

The IUPAC name of [(9S,10R,11S,13S,17R)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate (CID 44633146) is [(9S,10R,11S,13S,17R)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate.

What is the SMILES notation for [(9S,10R,11S,13S,17R)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?

The canonical SMILES for [(9S,10R,11S,13S,17R)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate is C[C@]12CCC(=O)C=C1CCC1C3CC[C@](OC(=O)CCCO[N+](=O)[O-])(C(=O)COC(=O)Oc4ccc(C[C@H](N)C(=O)OCCCCO[N+](=O)[O-])cc4)[C@@]3(C)C[C@H](O)[C@@H]12.

What is the InChIKey of [(9S,10R,11S,13S,17R)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?

The InChIKey is GOUAZELZTZEIED-RAUZRFKPSA-N. The full InChI is InChI=1S/C39H51N3O16/c1-37-15-13-26(43)21-25(37)9-12-28-29-14-16-39(38(29,2)22-31(44)34(28)37,58-33(46)6-5-19-56-42(51)52)32(45)23-54-36(48)57-27-10-7-24(8-11-27)20-30(40)35(47)53-17-3-4-18-55-41(49)50/h7-8,10-11,21,28-31,34,44H,3-6,9,12-20,22-23,40H2,1-2H3/t28?,29?,30-,31-,34+,37-,38-,39-/m0/s1.

What are the key properties of [(9S,10R,11S,13S,17R)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?

[(9S,10R,11S,13S,17R)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate has a molecular weight of 817.84 g/mol, XLogP of 3.95, 19 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(9S,10R,11S,13S,17R)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate is sourced from PubChem (CID 44633146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).