4-nitrooxybutyl 4-[2-[(6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate

C35H41F2NO12 — CID 143936625

About 4-nitrooxybutyl 4-[2-[(6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate

4-nitrooxybutyl 4-[2-[(6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate (PubChem CID 143936625) has the molecular formula C35H41F2NO12 and a molecular weight of 705.70 g/mol. Its IUPAC name is 4-nitrooxybutyl 4-[2-[(6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: 4-nitrooxybutyl 4-[2-[(6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate
• PubChem CID: 143936625
• Molecular Formula: C35H41F2NO12
• Molecular Weight: 705.70 g/mol
• Exact Mass: 705.26
• IUPAC Name: 4-nitrooxybutyl 4-[2-[(6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate
• SMILES: COc1cc(C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)OCC(=O)C1[C@H](C)CC2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC21C
• InChI: InChI=1S/C35H41F2NO12/c1-19-13-22-23-16-25(36)24-15-21(39)9-10-34(24,3)35(23,37)29(41)17-33(22,2)30(19)26(40)18-48-32(43)50-27-8-7-20(14-28(27)46-4)31(42)47-11-5-6-12-49-38(44)45/h7-10,14-15,19,22-23,25,29-30,41H,5-6,11-13,16-18H2,1-4H3/t19-,22?,23?,25+,29?,30?,33?,34?,35+/m1/s1
• InChIKey: ARWWSFKXYHDHSR-RZSMHRGRSA-N
• XLogP: 5.11
• TPSA: 177.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.70
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 4-[2-[(6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate?

The IUPAC name of 4-nitrooxybutyl 4-[2-[(6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate (CID 143936625) is 4-nitrooxybutyl 4-[2-[(6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate.

What is the SMILES notation for 4-nitrooxybutyl 4-[2-[(6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate?

The canonical SMILES for 4-nitrooxybutyl 4-[2-[(6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate is COc1cc(C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)OCC(=O)C1[C@H](C)CC2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC21C.

What is the InChIKey of 4-nitrooxybutyl 4-[2-[(6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate?

The InChIKey is ARWWSFKXYHDHSR-RZSMHRGRSA-N. The full InChI is InChI=1S/C35H41F2NO12/c1-19-13-22-23-16-25(36)24-15-21(39)9-10-34(24,3)35(23,37)29(41)17-33(22,2)30(19)26(40)18-48-32(43)50-27-8-7-20(14-28(27)46-4)31(42)47-11-5-6-12-49-38(44)45/h7-10,14-15,19,22-23,25,29-30,41H,5-6,11-13,16-18H2,1-4H3/t19-,22?,23?,25+,29?,30?,33?,34?,35+/m1/s1.

What are the key properties of 4-nitrooxybutyl 4-[2-[(6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate?

4-nitrooxybutyl 4-[2-[(6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate has a molecular weight of 705.70 g/mol, XLogP of 5.11, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitrooxybutyl 4-[2-[(6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate is sourced from PubChem (CID 143936625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).