methyl 2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxylate

C71H116N10O14 — CID 158608940

About methyl 2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxylate

methyl 2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxylate (PubChem CID 158608940) has the molecular formula C71H116N10O14 and a molecular weight of 1333.76 g/mol. Its IUPAC name is methyl 2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxylate
• PubChem CID: 158608940
• Molecular Formula: C71H116N10O14
• Molecular Weight: 1333.76 g/mol
• Exact Mass: 1332.87
• IUPAC Name: methyl 2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxylate
• SMILES: CC[C@@H]1CC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(C(=O)OC)cc3[nH]2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C71H116N10O14/c1-25-47-35-58(84)62(63(86)44(14)33-59-73-50-27-26-48(71(94)95-24)34-51(50)74-59)81(23)70(93)61(43(12)13)80(22)69(92)55(31-41(8)9)79(21)68(91)54(30-40(6)7)78(20)65(88)46(16)72-64(87)45(15)32-56(82)53(29-39(4)5)77(19)67(90)49(42(10)11)36-57(83)52(28-38(2)3)76(18)60(85)37-75(17)66(47)89/h26-27,34,38-47,49,52-55,61-63,86H,25,28-33,35-37H2,1-24H3,(H,72,87)(H,73,74)/t44-,45-,46-,47-,49+,52+,53+,54+,55+,61+,62-,63-/m1/s1
• InChIKey: MLGKLURUSRTFAV-GHSZQFSHSA-N
• XLogP: 6.48
• TPSA: 297.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1333.76
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxylate (CID 158608940) is methyl 2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxylate is CC[C@@H]1CC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(C(=O)OC)cc3[nH]2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O.

What is the InChIKey of methyl 2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxylate?

The InChIKey is MLGKLURUSRTFAV-GHSZQFSHSA-N. The full InChI is InChI=1S/C71H116N10O14/c1-25-47-35-58(84)62(63(86)44(14)33-59-73-50-27-26-48(71(94)95-24)34-51(50)74-59)81(23)70(93)61(43(12)13)80(22)69(92)55(31-41(8)9)79(21)68(91)54(30-40(6)7)78(20)65(88)46(16)72-64(87)45(15)32-56(82)53(29-39(4)5)77(19)67(90)49(42(10)11)36-57(83)52(28-38(2)3)76(18)60(85)37-75(17)66(47)89/h26-27,34,38-47,49,52-55,61-63,86H,25,28-33,35-37H2,1-24H3,(H,72,87)(H,73,74)/t44-,45-,46-,47-,49+,52+,53+,54+,55+,61+,62-,63-/m1/s1.

What are the key properties of methyl 2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxylate?

methyl 2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 1333.76 g/mol, XLogP of 6.48, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 158608940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).