4-O-[2-[(10S,11R,13S,14S,17S)-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] 1-O-[2-[2-[2-[4-[1-[(1R,2R)-1-[(11S)-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]carbonyloxyethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] butanedioate

C100H161N11O28 — CID 123797329

About 4-O-[2-[(10S,11R,13S,14S,17S)-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] 1-O-[2-[2-[2-[4-[1-[(1R,2R)-1-[(11S)-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]carbonyloxyethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] butanedioate

4-O-[2-[(10S,11R,13S,14S,17S)-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] 1-O-[2-[2-[2-[4-[1-[(1R,2R)-1-[(11S)-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]carbonyloxyethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] butanedioate (PubChem CID 123797329) has the molecular formula C100H161N11O28 and a molecular weight of 1965.44 g/mol. Its IUPAC name is 4-O-[2-[(10S,11R,13S,14S,17S)-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] 1-O-[2-[2-[2-[4-[1-[(1R,2R)-1-[(11S)-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]carbonyloxyethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-[2-[(10S,11R,13S,14S,17S)-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] 1-O-[2-[2-[2-[4-[1-[(1R,2R)-1-[(11S)-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]carbonyloxyethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] butanedioate
• PubChem CID: 123797329
• Molecular Formula: C100H161N11O28
• Molecular Weight: 1965.44 g/mol
• Exact Mass: 1964.15
• IUPAC Name: 4-O-[2-[(10S,11R,13S,14S,17S)-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] 1-O-[2-[2-[2-[4-[1-[(1R,2R)-1-[(11S)-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]carbonyloxyethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] butanedioate
• SMILES: CC=CC[C@@H](C)[C@@H](OC(=O)OC(C)OC(=O)CCC(=O)OCCOCCOCCOC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@H]2C3CCC4=CC(=O)C=C[C@@]4(C)C3C(O)C[C@@]21C)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C
• InChI: InChI=1S/C100H161N11O28/c1-28-30-31-62(15)86(139-97(130)138-65(18)137-81(119)37-36-79(117)135-47-45-133-43-42-132-44-46-134-78(116)34-35-80(118)136-55-76(114)100(131)41-39-69-68-33-32-66-52-67(112)38-40-98(66,19)82(68)75(113)53-99(69,100)20)85-90(123)103-70(29-2)92(125)105(21)54-77(115)106(22)71(48-56(3)4)89(122)104-83(60(11)12)95(128)107(23)72(49-57(5)6)88(121)101-63(16)87(120)102-64(17)91(124)108(24)73(50-58(7)8)93(126)109(25)74(51-59(9)10)94(127)110(26)84(61(13)14)96(129)111(85)27/h28,30,38,40,52,56-65,68-75,82-86,113,131H,29,31-37,39,41-51,53-55H2,1-27H3,(H,101,121)(H,102,120)(H,103,123)(H,104,122)/t62-,63?,64?,65?,68?,69+,70?,71+,72?,73?,74?,75?,82?,83?,84?,85?,86-,98-,99+,100-/m1/s1
• InChIKey: NTSCSRFUPNIPFI-LDHLTNNDSA-N
• XLogP: 6.12
• TPSA: 492.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 36
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1965.44
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(10S,11R,13S,14S,17S)-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] 1-O-[2-[2-[2-[4-[1-[(1R,2R)-1-[(11S)-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]carbonyloxyethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] butanedioate?

The IUPAC name of 4-O-[2-[(10S,11R,13S,14S,17S)-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] 1-O-[2-[2-[2-[4-[1-[(1R,2R)-1-[(11S)-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]carbonyloxyethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] butanedioate (CID 123797329) is 4-O-[2-[(10S,11R,13S,14S,17S)-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] 1-O-[2-[2-[2-[4-[1-[(1R,2R)-1-[(11S)-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]carbonyloxyethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] butanedioate.

What is the SMILES notation for 4-O-[2-[(10S,11R,13S,14S,17S)-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] 1-O-[2-[2-[2-[4-[1-[(1R,2R)-1-[(11S)-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]carbonyloxyethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] butanedioate?

The canonical SMILES for 4-O-[2-[(10S,11R,13S,14S,17S)-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] 1-O-[2-[2-[2-[4-[1-[(1R,2R)-1-[(11S)-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]carbonyloxyethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] butanedioate is CC=CC[C@@H](C)[C@@H](OC(=O)OC(C)OC(=O)CCC(=O)OCCOCCOCCOC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@H]2C3CCC4=CC(=O)C=C[C@@]4(C)C3C(O)C[C@@]21C)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C.

What is the InChIKey of 4-O-[2-[(10S,11R,13S,14S,17S)-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] 1-O-[2-[2-[2-[4-[1-[(1R,2R)-1-[(11S)-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]carbonyloxyethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] butanedioate?

The InChIKey is NTSCSRFUPNIPFI-LDHLTNNDSA-N. The full InChI is InChI=1S/C100H161N11O28/c1-28-30-31-62(15)86(139-97(130)138-65(18)137-81(119)37-36-79(117)135-47-45-133-43-42-132-44-46-134-78(116)34-35-80(118)136-55-76(114)100(131)41-39-69-68-33-32-66-52-67(112)38-40-98(66,19)82(68)75(113)53-99(69,100)20)85-90(123)103-70(29-2)92(125)105(21)54-77(115)106(22)71(48-56(3)4)89(122)104-83(60(11)12)95(128)107(23)72(49-57(5)6)88(121)101-63(16)87(120)102-64(17)91(124)108(24)73(50-58(7)8)93(126)109(25)74(51-59(9)10)94(127)110(26)84(61(13)14)96(129)111(85)27/h28,30,38,40,52,56-65,68-75,82-86,113,131H,29,31-37,39,41-51,53-55H2,1-27H3,(H,101,121)(H,102,120)(H,103,123)(H,104,122)/t62-,63?,64?,65?,68?,69+,70?,71+,72?,73?,74?,75?,82?,83?,84?,85?,86-,98-,99+,100-/m1/s1.

What are the key properties of 4-O-[2-[(10S,11R,13S,14S,17S)-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] 1-O-[2-[2-[2-[4-[1-[(1R,2R)-1-[(11S)-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]carbonyloxyethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] butanedioate?

4-O-[2-[(10S,11R,13S,14S,17S)-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] 1-O-[2-[2-[2-[4-[1-[(1R,2R)-1-[(11S)-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]carbonyloxyethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] butanedioate has a molecular weight of 1965.44 g/mol, XLogP of 6.12, 36 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-[(10S,11R,13S,14S,17S)-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] 1-O-[2-[2-[2-[4-[1-[(1R,2R)-1-[(11S)-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]carbonyloxyethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] butanedioate is sourced from PubChem (CID 123797329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).