1-O-[2-[2-[2-[4-[[(E,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]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] 4-O-[[(E,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] butanedioate

C142H244N22O38 — CID 122429315

About 1-O-[2-[2-[2-[4-[[(E,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]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] 4-O-[[(E,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] butanedioate

1-O-[2-[2-[2-[4-[[(E,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]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] 4-O-[[(E,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] butanedioate (PubChem CID 122429315) has the molecular formula C142H244N22O38 and a molecular weight of 2867.63 g/mol. Its IUPAC name is 1-O-[2-[2-[2-[4-[[(E,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]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] 4-O-[[(E,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] butanedioate.

Molecular Properties

• Compound Name: 1-O-[2-[2-[2-[4-[[(E,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]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] 4-O-[[(E,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] butanedioate
• PubChem CID: 122429315
• Molecular Formula: C142H244N22O38
• Molecular Weight: 2867.63 g/mol
• Exact Mass: 2865.78
• IUPAC Name: 1-O-[2-[2-[2-[4-[[(E,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]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] 4-O-[[(E,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] butanedioate
• SMILES: C/C=C/C[C@@H](C)C(OC(=O)OCOC(=O)CCC(=O)OCCOCCOCCOC(=O)CCC(=O)OCOC(=O)OC(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)[C@H](C)C/C=C/C)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/C142H244N22O38/c1-49-53-55-91(29)119(117-127(177)147-97(51-3)131(181)151(35)75-107(165)153(37)99(67-79(5)6)125(175)149-113(87(21)22)137(187)155(39)101(69-81(9)10)123(173)143-93(31)121(171)145-95(33)129(179)157(41)103(71-83(13)14)133(183)159(43)105(73-85(17)18)135(185)161(45)115(89(25)26)139(189)163(117)47)201-141(191)199-77-197-111(169)59-57-109(167)195-65-63-193-61-62-194-64-66-196-110(168)58-60-112(170)198-78-200-142(192)202-120(92(30)56-54-50-2)118-128(178)148-98(52-4)132(182)152(36)76-108(166)154(38)100(68-80(7)8)126(176)150-114(88(23)24)138(188)156(40)102(70-82(11)12)124(174)144-94(32)122(172)146-96(34)130(180)158(42)104(72-84(15)16)134(184)160(44)106(74-86(19)20)136(186)162(46)116(90(27)28)140(190)164(118)48/h49-50,53-54,79-106,113-120H,51-52,55-78H2,1-48H3,(H,143,173)(H,144,174)(H,145,171)(H,146,172)(H,147,177)(H,148,178)(H,149,175)(H,150,176)/b53-49+,54-50+/t91-,92-,93?,94?,95?,96?,97?,98?,99+,100+,101?,102?,103?,104?,105?,106?,113?,114?,115?,116?,117?,118?,119?,120?/m1/s1
• InChIKey: BMCMRWQTWFJXMX-IUMROLQLSA-N
• XLogP: 7.55
• TPSA: 711.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 51
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2867.63
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

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-[4-[[(E,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]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] 4-O-[[(E,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] butanedioate?

The IUPAC name of 1-O-[2-[2-[2-[4-[[(E,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]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] 4-O-[[(E,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] butanedioate (CID 122429315) is 1-O-[2-[2-[2-[4-[[(E,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]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] 4-O-[[(E,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] butanedioate.

What is the SMILES notation for 1-O-[2-[2-[2-[4-[[(E,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]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] 4-O-[[(E,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] butanedioate?

The canonical SMILES for 1-O-[2-[2-[2-[4-[[(E,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]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] 4-O-[[(E,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] butanedioate is C/C=C/C[C@@H](C)C(OC(=O)OCOC(=O)CCC(=O)OCCOCCOCCOC(=O)CCC(=O)OCOC(=O)OC(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)[C@H](C)C/C=C/C)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-[4-[[(E,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]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] 4-O-[[(E,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] butanedioate?

The InChIKey is BMCMRWQTWFJXMX-IUMROLQLSA-N. The full InChI is InChI=1S/C142H244N22O38/c1-49-53-55-91(29)119(117-127(177)147-97(51-3)131(181)151(35)75-107(165)153(37)99(67-79(5)6)125(175)149-113(87(21)22)137(187)155(39)101(69-81(9)10)123(173)143-93(31)121(171)145-95(33)129(179)157(41)103(71-83(13)14)133(183)159(43)105(73-85(17)18)135(185)161(45)115(89(25)26)139(189)163(117)47)201-141(191)199-77-197-111(169)59-57-109(167)195-65-63-193-61-62-194-64-66-196-110(168)58-60-112(170)198-78-200-142(192)202-120(92(30)56-54-50-2)118-128(178)148-98(52-4)132(182)152(36)76-108(166)154(38)100(68-80(7)8)126(176)150-114(88(23)24)138(188)156(40)102(70-82(11)12)124(174)144-94(32)122(172)146-96(34)130(180)158(42)104(72-84(15)16)134(184)160(44)106(74-86(19)20)136(186)162(46)116(90(27)28)140(190)164(118)48/h49-50,53-54,79-106,113-120H,51-52,55-78H2,1-48H3,(H,143,173)(H,144,174)(H,145,171)(H,146,172)(H,147,177)(H,148,178)(H,149,175)(H,150,176)/b53-49+,54-50+/t91-,92-,93?,94?,95?,96?,97?,98?,99+,100+,101?,102?,103?,104?,105?,106?,113?,114?,115?,116?,117?,118?,119?,120?/m1/s1.

What are the key properties of 1-O-[2-[2-[2-[4-[[(E,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]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] 4-O-[[(E,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] butanedioate?

1-O-[2-[2-[2-[4-[[(E,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]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] 4-O-[[(E,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] butanedioate has a molecular weight of 2867.63 g/mol, XLogP of 7.55, 51 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-[2-[2-[4-[[(E,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]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] 4-O-[[(E,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] butanedioate is sourced from PubChem (CID 122429315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).