4-O-[[2-[[2-[(E,2R)-1-[(2S,5R,11R,14R,17S,20S,23R,26R,29S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]-2-oxoethyl]-methylamino]-2-oxoethyl]carbamoyloxymethyl] 1-O-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate

C95H152FN13O24 — CID 142769113

About 4-O-[[2-[[2-[(E,2R)-1-[(2S,5R,11R,14R,17S,20S,23R,26R,29S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]-2-oxoethyl]-methylamino]-2-oxoethyl]carbamoyloxymethyl] 1-O-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate

4-O-[[2-[[2-[(E,2R)-1-[(2S,5R,11R,14R,17S,20S,23R,26R,29S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]-2-oxoethyl]-methylamino]-2-oxoethyl]carbamoyloxymethyl] 1-O-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate (PubChem CID 142769113) has the molecular formula C95H152FN13O24 and a molecular weight of 1879.33 g/mol. Its IUPAC name is 4-O-[[2-[[2-[(E,2R)-1-[(2S,5R,11R,14R,17S,20S,23R,26R,29S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]-2-oxoethyl]-methylamino]-2-oxoethyl]carbamoyloxymethyl] 1-O-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-[[2-[[2-[(E,2R)-1-[(2S,5R,11R,14R,17S,20S,23R,26R,29S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]-2-oxoethyl]-methylamino]-2-oxoethyl]carbamoyloxymethyl] 1-O-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
• PubChem CID: 142769113
• Molecular Formula: C95H152FN13O24
• Molecular Weight: 1879.33 g/mol
• Exact Mass: 1878.11
• IUPAC Name: 4-O-[[2-[[2-[(E,2R)-1-[(2S,5R,11R,14R,17S,20S,23R,26R,29S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]-2-oxoethyl]-methylamino]-2-oxoethyl]carbamoyloxymethyl] 1-O-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
• SMILES: C/C=C/C[C@@H](C)C(OC(=O)CN(C)C(=O)CNC(=O)OCOC(=O)CCC(=O)OCC(=O)[C@@]1(O)[C@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)[C@H]1C(=O)N[C@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C
• InChI: InChI=1S/C95H152FN13O24/c1-29-31-32-57(15)80(133-76(117)48-102(21)72(113)46-97-91(128)132-50-131-75(116)36-35-74(115)130-49-71(112)95(129)58(16)43-64-63-34-33-61-44-62(110)37-38-92(61,19)94(63,96)70(111)45-93(64,95)20)79-84(121)100-65(30-2)86(123)103(22)47-73(114)104(23)66(39-51(3)4)83(120)101-77(55(11)12)89(126)105(24)67(40-52(5)6)82(119)98-59(17)81(118)99-60(18)85(122)106(25)68(41-53(7)8)87(124)107(26)69(42-54(9)10)88(125)108(27)78(56(13)14)90(127)109(79)28/h29,31,37-38,44,51-60,63-70,77-80,111,129H,30,32-36,39-43,45-50H2,1-28H3,(H,97,128)(H,98,119)(H,99,118)(H,100,121)(H,101,120)/b31-29+/t57-,58-,59+,60-,63?,64?,65-,66-,67+,68-,69+,70+,77-,78?,79+,80?,92+,93+,94+,95+/m1/s1
• InChIKey: ODHWPOWBBJVYHO-RBSODGGASA-N
• XLogP: 4.75
• TPSA: 470.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1879.33
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[[2-[[2-[(E,2R)-1-[(2S,5R,11R,14R,17S,20S,23R,26R,29S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]-2-oxoethyl]-methylamino]-2-oxoethyl]carbamoyloxymethyl] 1-O-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate?

The IUPAC name of 4-O-[[2-[[2-[(E,2R)-1-[(2S,5R,11R,14R,17S,20S,23R,26R,29S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]-2-oxoethyl]-methylamino]-2-oxoethyl]carbamoyloxymethyl] 1-O-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate (CID 142769113) is 4-O-[[2-[[2-[(E,2R)-1-[(2S,5R,11R,14R,17S,20S,23R,26R,29S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]-2-oxoethyl]-methylamino]-2-oxoethyl]carbamoyloxymethyl] 1-O-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate.

What is the SMILES notation for 4-O-[[2-[[2-[(E,2R)-1-[(2S,5R,11R,14R,17S,20S,23R,26R,29S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]-2-oxoethyl]-methylamino]-2-oxoethyl]carbamoyloxymethyl] 1-O-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate?

The canonical SMILES for 4-O-[[2-[[2-[(E,2R)-1-[(2S,5R,11R,14R,17S,20S,23R,26R,29S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]-2-oxoethyl]-methylamino]-2-oxoethyl]carbamoyloxymethyl] 1-O-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate is C/C=C/C[C@@H](C)C(OC(=O)CN(C)C(=O)CNC(=O)OCOC(=O)CCC(=O)OCC(=O)[C@@]1(O)[C@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)[C@H]1C(=O)N[C@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C.

What is the InChIKey of 4-O-[[2-[[2-[(E,2R)-1-[(2S,5R,11R,14R,17S,20S,23R,26R,29S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]-2-oxoethyl]-methylamino]-2-oxoethyl]carbamoyloxymethyl] 1-O-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate?

The InChIKey is ODHWPOWBBJVYHO-RBSODGGASA-N. The full InChI is InChI=1S/C95H152FN13O24/c1-29-31-32-57(15)80(133-76(117)48-102(21)72(113)46-97-91(128)132-50-131-75(116)36-35-74(115)130-49-71(112)95(129)58(16)43-64-63-34-33-61-44-62(110)37-38-92(61,19)94(63,96)70(111)45-93(64,95)20)79-84(121)100-65(30-2)86(123)103(22)47-73(114)104(23)66(39-51(3)4)83(120)101-77(55(11)12)89(126)105(24)67(40-52(5)6)82(119)98-59(17)81(118)99-60(18)85(122)106(25)68(41-53(7)8)87(124)107(26)69(42-54(9)10)88(125)108(27)78(56(13)14)90(127)109(79)28/h29,31,37-38,44,51-60,63-70,77-80,111,129H,30,32-36,39-43,45-50H2,1-28H3,(H,97,128)(H,98,119)(H,99,118)(H,100,121)(H,101,120)/b31-29+/t57-,58-,59+,60-,63?,64?,65-,66-,67+,68-,69+,70+,77-,78?,79+,80?,92+,93+,94+,95+/m1/s1.

What are the key properties of 4-O-[[2-[[2-[(E,2R)-1-[(2S,5R,11R,14R,17S,20S,23R,26R,29S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]-2-oxoethyl]-methylamino]-2-oxoethyl]carbamoyloxymethyl] 1-O-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate?

4-O-[[2-[[2-[(E,2R)-1-[(2S,5R,11R,14R,17S,20S,23R,26R,29S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]-2-oxoethyl]-methylamino]-2-oxoethyl]carbamoyloxymethyl] 1-O-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate has a molecular weight of 1879.33 g/mol, XLogP of 4.75, 28 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[[2-[[2-[(E,2R)-1-[(2S,5R,11R,14R,17S,20S,23R,26R,29S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]-2-oxoethyl]-methylamino]-2-oxoethyl]carbamoyloxymethyl] 1-O-[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate is sourced from PubChem (CID 142769113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).