1-O-[2-[2-[2-[2-[4-[2-[(10R,11S,13S,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-oxoethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[[(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]carbonyloxymethyl] (2R)-2-aminobutanedioate

C101H164N12O29 — CID 123664511

About 1-O-[2-[2-[2-[2-[4-[2-[(10R,11S,13S,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-oxoethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[[(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]carbonyloxymethyl] (2R)-2-aminobutanedioate

1-O-[2-[2-[2-[2-[4-[2-[(10R,11S,13S,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-oxoethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[[(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]carbonyloxymethyl] (2R)-2-aminobutanedioate (PubChem CID 123664511) has the molecular formula C101H164N12O29 and a molecular weight of 2010.48 g/mol. Its IUPAC name is 1-O-[2-[2-[2-[2-[4-[2-[(10R,11S,13S,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-oxoethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[[(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]carbonyloxymethyl] (2R)-2-aminobutanedioate.

Molecular Properties

• Compound Name: 1-O-[2-[2-[2-[2-[4-[2-[(10R,11S,13S,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-oxoethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[[(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]carbonyloxymethyl] (2R)-2-aminobutanedioate
• PubChem CID: 123664511
• Molecular Formula: C101H164N12O29
• Molecular Weight: 2010.48 g/mol
• Exact Mass: 2009.17
• IUPAC Name: 1-O-[2-[2-[2-[2-[4-[2-[(10R,11S,13S,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-oxoethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[[(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]carbonyloxymethyl] (2R)-2-aminobutanedioate
• SMILES: CC=CC[C@@H](C)[C@@H](OC(=O)OCOC(=O)C[C@@H](N)C(=O)OCCOCCOCCOCCOC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=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/C101H164N12O29/c1-27-29-30-63(15)86(142-98(132)141-56-140-81(120)52-70(102)97(131)138-46-44-136-42-40-134-39-41-135-43-45-137-79(118)33-34-80(119)139-55-77(116)101(133)38-36-69-68-32-31-66-51-67(114)35-37-99(66,18)82(68)76(115)53-100(69,101)19)85-90(124)105-71(28-2)92(126)107(20)54-78(117)108(21)72(47-57(3)4)89(123)106-83(61(11)12)95(129)109(22)73(48-58(5)6)88(122)103-64(16)87(121)104-65(17)91(125)110(23)74(49-59(7)8)93(127)111(24)75(50-60(9)10)94(128)112(25)84(62(13)14)96(130)113(85)26/h27,29,35,37,51,57-65,68-76,82-86,115,133H,28,30-34,36,38-50,52-56,102H2,1-26H3,(H,103,122)(H,104,121)(H,105,124)(H,106,123)/t63-,64?,65?,68?,69?,70-,71?,72+,73?,74?,75?,76?,82?,83?,84?,85?,86-,99+,100+,101+/m1/s1
• InChIKey: SXTPCPRUMPECGE-QKBFPEBRSA-N
• XLogP: 4.69
• TPSA: 527.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 39
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2010.48
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

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 1-O-[2-[2-[2-[2-[4-[2-[(10R,11S,13S,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-oxoethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[[(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]carbonyloxymethyl] (2R)-2-aminobutanedioate?

The IUPAC name of 1-O-[2-[2-[2-[2-[4-[2-[(10R,11S,13S,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-oxoethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[[(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]carbonyloxymethyl] (2R)-2-aminobutanedioate (CID 123664511) is 1-O-[2-[2-[2-[2-[4-[2-[(10R,11S,13S,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-oxoethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[[(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]carbonyloxymethyl] (2R)-2-aminobutanedioate.

What is the SMILES notation for 1-O-[2-[2-[2-[2-[4-[2-[(10R,11S,13S,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-oxoethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[[(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]carbonyloxymethyl] (2R)-2-aminobutanedioate?

The canonical SMILES for 1-O-[2-[2-[2-[2-[4-[2-[(10R,11S,13S,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-oxoethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[[(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]carbonyloxymethyl] (2R)-2-aminobutanedioate is CC=CC[C@@H](C)[C@@H](OC(=O)OCOC(=O)C[C@@H](N)C(=O)OCCOCCOCCOCCOC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=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 1-O-[2-[2-[2-[2-[4-[2-[(10R,11S,13S,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-oxoethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[[(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]carbonyloxymethyl] (2R)-2-aminobutanedioate?

The InChIKey is SXTPCPRUMPECGE-QKBFPEBRSA-N. The full InChI is InChI=1S/C101H164N12O29/c1-27-29-30-63(15)86(142-98(132)141-56-140-81(120)52-70(102)97(131)138-46-44-136-42-40-134-39-41-135-43-45-137-79(118)33-34-80(119)139-55-77(116)101(133)38-36-69-68-32-31-66-51-67(114)35-37-99(66,18)82(68)76(115)53-100(69,101)19)85-90(124)105-71(28-2)92(126)107(20)54-78(117)108(21)72(47-57(3)4)89(123)106-83(61(11)12)95(129)109(22)73(48-58(5)6)88(122)103-64(16)87(121)104-65(17)91(125)110(23)74(49-59(7)8)93(127)111(24)75(50-60(9)10)94(128)112(25)84(62(13)14)96(130)113(85)26/h27,29,35,37,51,57-65,68-76,82-86,115,133H,28,30-34,36,38-50,52-56,102H2,1-26H3,(H,103,122)(H,104,121)(H,105,124)(H,106,123)/t63-,64?,65?,68?,69?,70-,71?,72+,73?,74?,75?,76?,82?,83?,84?,85?,86-,99+,100+,101+/m1/s1.

What are the key properties of 1-O-[2-[2-[2-[2-[4-[2-[(10R,11S,13S,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-oxoethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[[(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]carbonyloxymethyl] (2R)-2-aminobutanedioate?

1-O-[2-[2-[2-[2-[4-[2-[(10R,11S,13S,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-oxoethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[[(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]carbonyloxymethyl] (2R)-2-aminobutanedioate has a molecular weight of 2010.48 g/mol, XLogP of 4.69, 39 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-[2-[2-[2-[4-[2-[(10R,11S,13S,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-oxoethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[[(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]carbonyloxymethyl] (2R)-2-aminobutanedioate is sourced from PubChem (CID 123664511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).