4-nitrooxybutyl 3-[4-[[2-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyloxy]-3-methoxyphenyl]prop-2-enoate

C38H45FN2O15 — CID 91001001

About 4-nitrooxybutyl 3-[4-[[2-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyloxy]-3-methoxyphenyl]prop-2-enoate

4-nitrooxybutyl 3-[4-[[2-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyloxy]-3-methoxyphenyl]prop-2-enoate (PubChem CID 91001001) has the molecular formula C38H45FN2O15 and a molecular weight of 788.77 g/mol. Its IUPAC name is 4-nitrooxybutyl 3-[4-[[2-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyloxy]-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: 4-nitrooxybutyl 3-[4-[[2-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyloxy]-3-methoxyphenyl]prop-2-enoate
• PubChem CID: 91001001
• Molecular Formula: C38H45FN2O15
• Molecular Weight: 788.77 g/mol
• Exact Mass: 788.28
• IUPAC Name: 4-nitrooxybutyl 3-[4-[[2-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyloxy]-3-methoxyphenyl]prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)NCC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C38H45FN2O15/c1-35-13-12-24(42)17-23(35)8-9-25-26-18-29(43)38(49,36(26,2)19-30(44)37(25,35)39)31(45)21-54-33(47)20-40-34(48)56-27-10-6-22(16-28(27)52-3)7-11-32(46)53-14-4-5-15-55-41(50)51/h6-8,10-13,16,25-26,29-30,43-44,49H,4-5,9,14-15,17-21H2,1-3H3,(H,40,48)/t25-,26-,29+,30-,35-,36-,37-,38-/m0/s1
• InChIKey: NVCBPTIHHVEILT-PPIMISNGSA-N
• XLogP: 2.51
• TPSA: 247.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.77
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	4
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': '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-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyloxy]-3-methoxyphenyl]prop-2-enoate?

The IUPAC name of 4-nitrooxybutyl 3-[4-[[2-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyloxy]-3-methoxyphenyl]prop-2-enoate (CID 91001001) is 4-nitrooxybutyl 3-[4-[[2-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyloxy]-3-methoxyphenyl]prop-2-enoate.

What is the SMILES notation for 4-nitrooxybutyl 3-[4-[[2-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyloxy]-3-methoxyphenyl]prop-2-enoate?

The canonical SMILES for 4-nitrooxybutyl 3-[4-[[2-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyloxy]-3-methoxyphenyl]prop-2-enoate is COc1cc(C=CC(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)NCC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.

What is the InChIKey of 4-nitrooxybutyl 3-[4-[[2-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyloxy]-3-methoxyphenyl]prop-2-enoate?

The InChIKey is NVCBPTIHHVEILT-PPIMISNGSA-N. The full InChI is InChI=1S/C38H45FN2O15/c1-35-13-12-24(42)17-23(35)8-9-25-26-18-29(43)38(49,36(26,2)19-30(44)37(25,35)39)31(45)21-54-33(47)20-40-34(48)56-27-10-6-22(16-28(27)52-3)7-11-32(46)53-14-4-5-15-55-41(50)51/h6-8,10-13,16,25-26,29-30,43-44,49H,4-5,9,14-15,17-21H2,1-3H3,(H,40,48)/t25-,26-,29+,30-,35-,36-,37-,38-/m0/s1.

What are the key properties of 4-nitrooxybutyl 3-[4-[[2-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyloxy]-3-methoxyphenyl]prop-2-enoate?

4-nitrooxybutyl 3-[4-[[2-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyloxy]-3-methoxyphenyl]prop-2-enoate has a molecular weight of 788.77 g/mol, XLogP of 2.51, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitrooxybutyl 3-[4-[[2-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyloxy]-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 91001001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).