[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate

C30H39FN2O15 — CID 123927282

About [(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate

[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate (PubChem CID 123927282) has the molecular formula C30H39FN2O15 and a molecular weight of 686.64 g/mol. Its IUPAC name is [(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate.

Molecular Properties

• Compound Name: [(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
• PubChem CID: 123927282
• Molecular Formula: C30H39FN2O15
• Molecular Weight: 686.64 g/mol
• Exact Mass: 686.23
• IUPAC Name: [(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
• SMILES: C[C@]12C=CC(=O)CC1=CCC1C3C[C@@H](O)[C@](OC(=O)CCCO[N+](=O)[O-])(C(=O)COC(=O)OCCCCO[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C30H39FN2O15/c1-27-10-9-19(34)14-18(27)7-8-20-21-15-22(35)30(28(21,2)16-23(36)29(20,27)31,48-25(38)6-5-13-47-33(42)43)24(37)17-45-26(39)44-11-3-4-12-46-32(40)41/h7,9-10,20-23,35-36H,3-6,8,11-17H2,1-2H3/t20?,21?,22-,23+,27+,28+,29+,30+/m1/s1
• InChIKey: TYOPTXRPBCRBBE-OETDYONPSA-N
• XLogP: 2.31
• TPSA: 241.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.64
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?

The IUPAC name of [(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate (CID 123927282) is [(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate.

What is the SMILES notation for [(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?

The canonical SMILES for [(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate is C[C@]12C=CC(=O)CC1=CCC1C3C[C@@H](O)[C@](OC(=O)CCCO[N+](=O)[O-])(C(=O)COC(=O)OCCCCO[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of [(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?

The InChIKey is TYOPTXRPBCRBBE-OETDYONPSA-N. The full InChI is InChI=1S/C30H39FN2O15/c1-27-10-9-19(34)14-18(27)7-8-20-21-15-22(35)30(28(21,2)16-23(36)29(20,27)31,48-25(38)6-5-13-47-33(42)43)24(37)17-45-26(39)44-11-3-4-12-46-32(40)41/h7,9-10,20-23,35-36H,3-6,8,11-17H2,1-2H3/t20?,21?,22-,23+,27+,28+,29+,30+/m1/s1.

What are the key properties of [(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?

[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate has a molecular weight of 686.64 g/mol, XLogP of 2.31, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate is sourced from PubChem (CID 123927282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).