[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate

C30H38F2N2O15 — CID 44633020

About [(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate

[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate (PubChem CID 44633020) has the molecular formula C30H38F2N2O15 and a molecular weight of 704.63 g/mol. Its IUPAC name is [(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate.

Molecular Properties

• Compound Name: [(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
• PubChem CID: 44633020
• Molecular Formula: C30H38F2N2O15
• Molecular Weight: 704.63 g/mol
• Exact Mass: 704.22
• IUPAC Name: [(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
• SMILES: C[C@]12C=CC(=O)C=C1[C@@H](F)CC1C3C[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/C30H38F2N2O15/c1-27-8-7-17(35)12-20(27)21(31)13-19-18-14-22(36)30(28(18,2)15-23(37)29(19,27)32,49-25(39)6-5-11-48-34(43)44)24(38)16-46-26(40)45-9-3-4-10-47-33(41)42/h7-8,12,18-19,21-23,36-37H,3-6,9-11,13-16H2,1-2H3/t18?,19?,21-,22+,23-,27-,28-,29-,30-/m0/s1
• InChIKey: JLMPIAXBKBMBEV-AXGXMHLJSA-N
• XLogP: 2.26
• TPSA: 241.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.63
LogP ≤ 5	2.26
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?

The IUPAC name of [(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate (CID 44633020) is [(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate.

What is the SMILES notation for [(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?

The canonical SMILES for [(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate is C[C@]12C=CC(=O)C=C1[C@@H](F)CC1C3C[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 [(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?

The InChIKey is JLMPIAXBKBMBEV-AXGXMHLJSA-N. The full InChI is InChI=1S/C30H38F2N2O15/c1-27-8-7-17(35)12-20(27)21(31)13-19-18-14-22(36)30(28(18,2)15-23(37)29(19,27)32,49-25(39)6-5-11-48-34(43)44)24(38)16-46-26(40)45-9-3-4-10-47-33(41)42/h7-8,12,18-19,21-23,36-37H,3-6,9-11,13-16H2,1-2H3/t18?,19?,21-,22+,23-,27-,28-,29-,30-/m0/s1.

What are the key properties of [(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?

[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate has a molecular weight of 704.63 g/mol, XLogP of 2.26, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate is sourced from PubChem (CID 44633020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).