[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(nitrooxymethyl)benzoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(nitrooxymethyl)benzoate;ethyl acetate;1-O-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-O-[3-(nitrooxymethyl)phenyl] butanedioate;4-O-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1-O-[[4-(nitrooxymethyl)phenyl]methyl] butanedioate;4-nitrooxybutyl 4-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate

C174H208F3N5O60 — CID 158896876

About [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(nitrooxymethyl)benzoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(nitrooxymethyl)benzoate;ethyl acetate;1-O-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-O-[3-(nitrooxymethyl)phenyl] butanedioate;4-O-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1-O-[[4-(nitrooxymethyl)phenyl]methyl] butanedioate;4-nitrooxybutyl 4-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate

[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(nitrooxymethyl)benzoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(nitrooxymethyl)benzoate;ethyl acetate;1-O-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-O-[3-(nitrooxymethyl)phenyl] butanedioate;4-O-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1-O-[[4-(nitrooxymethyl)phenyl]methyl] butanedioate;4-nitrooxybutyl 4-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate (PubChem CID 158896876) has the molecular formula C174H208F3N5O60 and a molecular weight of 3386.55 g/mol. Its IUPAC name is [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(nitrooxymethyl)benzoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(nitrooxymethyl)benzoate;ethyl acetate;1-O-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-O-[3-(nitrooxymethyl)phenyl] butanedioate;4-O-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1-O-[[4-(nitrooxymethyl)phenyl]methyl] butanedioate;4-nitrooxybutyl 4-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(nitrooxymethyl)benzoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(nitrooxymethyl)benzoate;ethyl acetate;1-O-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-O-[3-(nitrooxymethyl)phenyl] butanedioate;4-O-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1-O-[[4-(nitrooxymethyl)phenyl]methyl] butanedioate;4-nitrooxybutyl 4-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate
• PubChem CID: 158896876
• Molecular Formula: C174H208F3N5O60
• Molecular Weight: 3386.55 g/mol
• Exact Mass: 3384.33
• IUPAC Name: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(nitrooxymethyl)benzoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(nitrooxymethyl)benzoate;ethyl acetate;1-O-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-O-[3-(nitrooxymethyl)phenyl] butanedioate;4-O-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1-O-[[4-(nitrooxymethyl)phenyl]methyl] butanedioate;4-nitrooxybutyl 4-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate
• SMILES: CC1(C)O[C@@H]2C[C@H]3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)CCC(=O)OCc2ccc(CO[N+](=O)[O-])cc2)O1.CC1(C)O[C@@H]2C[C@H]3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)CCC(=O)Oc2cccc(CO[N+](=O)[O-])c2)O1.CCOC(C)=O.CCOC(C)=O.COc1cc(C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C.C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)c1ccc(CO[N+](=O)[O-])cc1.C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)c1cccc(CO[N+](=O)[O-])c1
• InChI: InChI=1S/C37H44FNO14.C36H42FNO12.C35H40FNO12.2C29H33NO9.2C4H8O2/c1-33(2)52-30-18-25-24-10-9-22-17-23(40)12-13-34(22,3)36(24,38)28(41)19-35(25,4)37(30,53-33)29(42)20-49-32(44)51-26-11-8-21(16-27(26)47-5)31(43)48-14-6-7-15-50-39(45)46;1-32(2)49-29-16-26-25-10-9-23-15-24(39)13-14-33(23,3)35(25,37)27(40)17-34(26,4)36(29,50-32)28(41)20-47-31(43)12-11-30(42)46-18-21-5-7-22(8-6-21)19-48-38(44)45;1-31(2)48-28-16-25-24-9-8-21-15-22(38)12-13-32(21,3)34(24,36)26(39)17-33(25,4)35(28,49-31)27(40)19-45-29(41)10-11-30(42)47-23-7-5-6-20(14-23)18-46-37(43)44;1-27-11-9-20(31)13-19(27)7-8-21-22-10-12-29(35,28(22,2)14-23(32)25(21)27)24(33)16-38-26(34)18-5-3-17(4-6-18)15-39-30(36)37;1-27-10-8-20(31)13-19(27)6-7-21-22-9-11-29(35,28(22,2)14-23(32)25(21)27)24(33)16-38-26(34)18-5-3-4-17(12-18)15-39-30(36)37;2*1-3-6-4(2)5/h8,11-13,16-17,24-25,28,30,41H,6-7,9-10,14-15,18-20H2,1-5H3;5-8,13-15,25-27,29,40H,9-12,16-20H2,1-4H3;5-7,12-15,24-26,28,39H,8-11,16-19H2,1-4H3;3-6,9,11,13,21-23,25,32,35H,7-8,10,12,14-16H2,1-2H3;3-5,8,10,12-13,21-23,25,32,35H,6-7,9,11,14-16H2,1-2H3;2*3H2,1-2H3/t24?,25-,28-,30+,34-,35-,36-,37+;25?,26-,27-,29+,33-,34-,35-,36+;24?,25-,26-,28+,32-,33-,34-,35+;2*21-,22-,23-,25+,27-,28-,29-;;/m00000../s1
• InChIKey: JEYFOJQQKHTVMM-OFDGVTOFSA-N
• XLogP: 20.46
• TPSA: 911.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 60
• Rotatable Bonds: 49
• Heavy Atoms: 242
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3386.55
LogP ≤ 5	20.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	60

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(nitrooxymethyl)benzoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(nitrooxymethyl)benzoate;ethyl acetate;1-O-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-O-[3-(nitrooxymethyl)phenyl] butanedioate;4-O-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1-O-[[4-(nitrooxymethyl)phenyl]methyl] butanedioate;4-nitrooxybutyl 4-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate?

The IUPAC name of [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(nitrooxymethyl)benzoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(nitrooxymethyl)benzoate;ethyl acetate;1-O-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-O-[3-(nitrooxymethyl)phenyl] butanedioate;4-O-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1-O-[[4-(nitrooxymethyl)phenyl]methyl] butanedioate;4-nitrooxybutyl 4-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate (CID 158896876) is [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(nitrooxymethyl)benzoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(nitrooxymethyl)benzoate;ethyl acetate;1-O-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-O-[3-(nitrooxymethyl)phenyl] butanedioate;4-O-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1-O-[[4-(nitrooxymethyl)phenyl]methyl] butanedioate;4-nitrooxybutyl 4-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate.

What is the SMILES notation for [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(nitrooxymethyl)benzoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(nitrooxymethyl)benzoate;ethyl acetate;1-O-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-O-[3-(nitrooxymethyl)phenyl] butanedioate;4-O-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1-O-[[4-(nitrooxymethyl)phenyl]methyl] butanedioate;4-nitrooxybutyl 4-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate?

The canonical SMILES for [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(nitrooxymethyl)benzoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(nitrooxymethyl)benzoate;ethyl acetate;1-O-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-O-[3-(nitrooxymethyl)phenyl] butanedioate;4-O-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1-O-[[4-(nitrooxymethyl)phenyl]methyl] butanedioate;4-nitrooxybutyl 4-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate is CC1(C)O[C@@H]2C[C@H]3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)CCC(=O)OCc2ccc(CO[N+](=O)[O-])cc2)O1.CC1(C)O[C@@H]2C[C@H]3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)CCC(=O)Oc2cccc(CO[N+](=O)[O-])c2)O1.CCOC(C)=O.CCOC(C)=O.COc1cc(C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C.C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)c1ccc(CO[N+](=O)[O-])cc1.C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)c1cccc(CO[N+](=O)[O-])c1.

What is the InChIKey of [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(nitrooxymethyl)benzoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(nitrooxymethyl)benzoate;ethyl acetate;1-O-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-O-[3-(nitrooxymethyl)phenyl] butanedioate;4-O-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1-O-[[4-(nitrooxymethyl)phenyl]methyl] butanedioate;4-nitrooxybutyl 4-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate?

The InChIKey is JEYFOJQQKHTVMM-OFDGVTOFSA-N. The full InChI is InChI=1S/C37H44FNO14.C36H42FNO12.C35H40FNO12.2C29H33NO9.2C4H8O2/c1-33(2)52-30-18-25-24-10-9-22-17-23(40)12-13-34(22,3)36(24,38)28(41)19-35(25,4)37(30,53-33)29(42)20-49-32(44)51-26-11-8-21(16-27(26)47-5)31(43)48-14-6-7-15-50-39(45)46;1-32(2)49-29-16-26-25-10-9-23-15-24(39)13-14-33(23,3)35(25,37)27(40)17-34(26,4)36(29,50-32)28(41)20-47-31(43)12-11-30(42)46-18-21-5-7-22(8-6-21)19-48-38(44)45;1-31(2)48-28-16-25-24-9-8-21-15-22(38)12-13-32(21,3)34(24,36)26(39)17-33(25,4)35(28,49-31)27(40)19-45-29(41)10-11-30(42)47-23-7-5-6-20(14-23)18-46-37(43)44;1-27-11-9-20(31)13-19(27)7-8-21-22-10-12-29(35,28(22,2)14-23(32)25(21)27)24(33)16-38-26(34)18-5-3-17(4-6-18)15-39-30(36)37;1-27-10-8-20(31)13-19(27)6-7-21-22-9-11-29(35,28(22,2)14-23(32)25(21)27)24(33)16-38-26(34)18-5-3-4-17(12-18)15-39-30(36)37;2*1-3-6-4(2)5/h8,11-13,16-17,24-25,28,30,41H,6-7,9-10,14-15,18-20H2,1-5H3;5-8,13-15,25-27,29,40H,9-12,16-20H2,1-4H3;5-7,12-15,24-26,28,39H,8-11,16-19H2,1-4H3;3-6,9,11,13,21-23,25,32,35H,7-8,10,12,14-16H2,1-2H3;3-5,8,10,12-13,21-23,25,32,35H,6-7,9,11,14-16H2,1-2H3;2*3H2,1-2H3/t24?,25-,28-,30+,34-,35-,36-,37+;25?,26-,27-,29+,33-,34-,35-,36+;24?,25-,26-,28+,32-,33-,34-,35+;2*21-,22-,23-,25+,27-,28-,29-;;/m00000../s1.

What are the key properties of [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(nitrooxymethyl)benzoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(nitrooxymethyl)benzoate;ethyl acetate;1-O-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-O-[3-(nitrooxymethyl)phenyl] butanedioate;4-O-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1-O-[[4-(nitrooxymethyl)phenyl]methyl] butanedioate;4-nitrooxybutyl 4-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate?

[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(nitrooxymethyl)benzoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(nitrooxymethyl)benzoate;ethyl acetate;1-O-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-O-[3-(nitrooxymethyl)phenyl] butanedioate;4-O-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1-O-[[4-(nitrooxymethyl)phenyl]methyl] butanedioate;4-nitrooxybutyl 4-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate has a molecular weight of 3386.55 g/mol, XLogP of 20.46, 49 rotatable bonds, 7 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(nitrooxymethyl)benzoate;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(nitrooxymethyl)benzoate;ethyl acetate;1-O-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-O-[3-(nitrooxymethyl)phenyl] butanedioate;4-O-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1-O-[[4-(nitrooxymethyl)phenyl]methyl] butanedioate;4-nitrooxybutyl 4-[2-[(2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate is sourced from PubChem (CID 158896876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).