4-[[7-carboxy-2-(2-carboxyethyl)-5-[[4-carboxy-2-[[(Z,5R,6R)-6-[(5S,11S,14S,17S,20S,23S,26S,29S,32S)-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]-6-hydroxy-5-methylhex-2-enoyl]amino]butanoyl]amino]-4-oxoheptanoyl]amino]-7-[(1,6-dicarboxy-4-oxohexan-3-yl)carbamoyl]-5-oxodecanedioic acid

C97H157N15O33 — CID 159714140

About 4-[[7-carboxy-2-(2-carboxyethyl)-5-[[4-carboxy-2-[[(Z,5R,6R)-6-[(5S,11S,14S,17S,20S,23S,26S,29S,32S)-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]-6-hydroxy-5-methylhex-2-enoyl]amino]butanoyl]amino]-4-oxoheptanoyl]amino]-7-[(1,6-dicarboxy-4-oxohexan-3-yl)carbamoyl]-5-oxodecanedioic acid

4-[[7-carboxy-2-(2-carboxyethyl)-5-[[4-carboxy-2-[[(Z,5R,6R)-6-[(5S,11S,14S,17S,20S,23S,26S,29S,32S)-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]-6-hydroxy-5-methylhex-2-enoyl]amino]butanoyl]amino]-4-oxoheptanoyl]amino]-7-[(1,6-dicarboxy-4-oxohexan-3-yl)carbamoyl]-5-oxodecanedioic acid (PubChem CID 159714140) has the molecular formula C97H157N15O33 and a molecular weight of 2061.39 g/mol. Its IUPAC name is 4-[[7-carboxy-2-(2-carboxyethyl)-5-[[4-carboxy-2-[[(Z,5R,6R)-6-[(5S,11S,14S,17S,20S,23S,26S,29S,32S)-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]-6-hydroxy-5-methylhex-2-enoyl]amino]butanoyl]amino]-4-oxoheptanoyl]amino]-7-[(1,6-dicarboxy-4-oxohexan-3-yl)carbamoyl]-5-oxodecanedioic acid.

Molecular Properties

• Compound Name: 4-[[7-carboxy-2-(2-carboxyethyl)-5-[[4-carboxy-2-[[(Z,5R,6R)-6-[(5S,11S,14S,17S,20S,23S,26S,29S,32S)-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]-6-hydroxy-5-methylhex-2-enoyl]amino]butanoyl]amino]-4-oxoheptanoyl]amino]-7-[(1,6-dicarboxy-4-oxohexan-3-yl)carbamoyl]-5-oxodecanedioic acid
• PubChem CID: 159714140
• Molecular Formula: C97H157N15O33
• Molecular Weight: 2061.39 g/mol
• Exact Mass: 2060.11
• IUPAC Name: 4-[[7-carboxy-2-(2-carboxyethyl)-5-[[4-carboxy-2-[[(Z,5R,6R)-6-[(5S,11S,14S,17S,20S,23S,26S,29S,32S)-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]-6-hydroxy-5-methylhex-2-enoyl]amino]butanoyl]amino]-4-oxoheptanoyl]amino]-7-[(1,6-dicarboxy-4-oxohexan-3-yl)carbamoyl]-5-oxodecanedioic acid
• SMILES: CC[C@@H]1NC(=O)C([C@H](O)[C@H](C)C/C=C\C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)CC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)CC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)CCC(=O)O)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)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C97H157N15O33/c1-24-60-93(141)106(17)48-73(117)107(18)65(42-49(2)3)90(138)105-81(53(10)11)96(144)108(19)66(43-50(4)5)89(137)98-56(15)85(133)99-57(16)92(140)109(20)67(44-51(6)7)94(142)110(21)68(45-52(8)9)95(143)111(22)82(54(12)13)97(145)112(23)83(91(139)101-60)84(132)55(14)26-25-27-72(116)100-64(33-40-79(128)129)88(136)104-63(32-39-78(126)127)71(115)47-59(29-36-75(120)121)87(135)103-62(31-38-77(124)125)70(114)46-58(28-35-74(118)119)86(134)102-61(30-37-76(122)123)69(113)34-41-80(130)131/h25,27,49-68,81-84,132H,24,26,28-48H2,1-23H3,(H,98,137)(H,99,133)(H,100,116)(H,101,139)(H,102,134)(H,103,135)(H,104,136)(H,105,138)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)/b27-25-/t55-,56+,57+,58?,59?,60+,61?,62?,63?,64?,65+,66+,67+,68+,81+,82+,83?,84-/m1/s1
• InChIKey: WIEZGJZQZYWLCQ-KKDGTOMWSA-N
• XLogP: 0.96
• TPSA: 707.51 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 26
• Rotatable Bonds: 51
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2061.39
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[7-carboxy-2-(2-carboxyethyl)-5-[[4-carboxy-2-[[(Z,5R,6R)-6-[(5S,11S,14S,17S,20S,23S,26S,29S,32S)-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]-6-hydroxy-5-methylhex-2-enoyl]amino]butanoyl]amino]-4-oxoheptanoyl]amino]-7-[(1,6-dicarboxy-4-oxohexan-3-yl)carbamoyl]-5-oxodecanedioic acid?

The IUPAC name of 4-[[7-carboxy-2-(2-carboxyethyl)-5-[[4-carboxy-2-[[(Z,5R,6R)-6-[(5S,11S,14S,17S,20S,23S,26S,29S,32S)-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]-6-hydroxy-5-methylhex-2-enoyl]amino]butanoyl]amino]-4-oxoheptanoyl]amino]-7-[(1,6-dicarboxy-4-oxohexan-3-yl)carbamoyl]-5-oxodecanedioic acid (CID 159714140) is 4-[[7-carboxy-2-(2-carboxyethyl)-5-[[4-carboxy-2-[[(Z,5R,6R)-6-[(5S,11S,14S,17S,20S,23S,26S,29S,32S)-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]-6-hydroxy-5-methylhex-2-enoyl]amino]butanoyl]amino]-4-oxoheptanoyl]amino]-7-[(1,6-dicarboxy-4-oxohexan-3-yl)carbamoyl]-5-oxodecanedioic acid.

What is the SMILES notation for 4-[[7-carboxy-2-(2-carboxyethyl)-5-[[4-carboxy-2-[[(Z,5R,6R)-6-[(5S,11S,14S,17S,20S,23S,26S,29S,32S)-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]-6-hydroxy-5-methylhex-2-enoyl]amino]butanoyl]amino]-4-oxoheptanoyl]amino]-7-[(1,6-dicarboxy-4-oxohexan-3-yl)carbamoyl]-5-oxodecanedioic acid?

The canonical SMILES for 4-[[7-carboxy-2-(2-carboxyethyl)-5-[[4-carboxy-2-[[(Z,5R,6R)-6-[(5S,11S,14S,17S,20S,23S,26S,29S,32S)-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]-6-hydroxy-5-methylhex-2-enoyl]amino]butanoyl]amino]-4-oxoheptanoyl]amino]-7-[(1,6-dicarboxy-4-oxohexan-3-yl)carbamoyl]-5-oxodecanedioic acid is CC[C@@H]1NC(=O)C([C@H](O)[C@H](C)C/C=C\C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)CC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)CC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)CCC(=O)O)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)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O.

What is the InChIKey of 4-[[7-carboxy-2-(2-carboxyethyl)-5-[[4-carboxy-2-[[(Z,5R,6R)-6-[(5S,11S,14S,17S,20S,23S,26S,29S,32S)-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]-6-hydroxy-5-methylhex-2-enoyl]amino]butanoyl]amino]-4-oxoheptanoyl]amino]-7-[(1,6-dicarboxy-4-oxohexan-3-yl)carbamoyl]-5-oxodecanedioic acid?

The InChIKey is WIEZGJZQZYWLCQ-KKDGTOMWSA-N. The full InChI is InChI=1S/C97H157N15O33/c1-24-60-93(141)106(17)48-73(117)107(18)65(42-49(2)3)90(138)105-81(53(10)11)96(144)108(19)66(43-50(4)5)89(137)98-56(15)85(133)99-57(16)92(140)109(20)67(44-51(6)7)94(142)110(21)68(45-52(8)9)95(143)111(22)82(54(12)13)97(145)112(23)83(91(139)101-60)84(132)55(14)26-25-27-72(116)100-64(33-40-79(128)129)88(136)104-63(32-39-78(126)127)71(115)47-59(29-36-75(120)121)87(135)103-62(31-38-77(124)125)70(114)46-58(28-35-74(118)119)86(134)102-61(30-37-76(122)123)69(113)34-41-80(130)131/h25,27,49-68,81-84,132H,24,26,28-48H2,1-23H3,(H,98,137)(H,99,133)(H,100,116)(H,101,139)(H,102,134)(H,103,135)(H,104,136)(H,105,138)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)/b27-25-/t55-,56+,57+,58?,59?,60+,61?,62?,63?,64?,65+,66+,67+,68+,81+,82+,83?,84-/m1/s1.

What are the key properties of 4-[[7-carboxy-2-(2-carboxyethyl)-5-[[4-carboxy-2-[[(Z,5R,6R)-6-[(5S,11S,14S,17S,20S,23S,26S,29S,32S)-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]-6-hydroxy-5-methylhex-2-enoyl]amino]butanoyl]amino]-4-oxoheptanoyl]amino]-7-[(1,6-dicarboxy-4-oxohexan-3-yl)carbamoyl]-5-oxodecanedioic acid?

4-[[7-carboxy-2-(2-carboxyethyl)-5-[[4-carboxy-2-[[(Z,5R,6R)-6-[(5S,11S,14S,17S,20S,23S,26S,29S,32S)-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]-6-hydroxy-5-methylhex-2-enoyl]amino]butanoyl]amino]-4-oxoheptanoyl]amino]-7-[(1,6-dicarboxy-4-oxohexan-3-yl)carbamoyl]-5-oxodecanedioic acid has a molecular weight of 2061.39 g/mol, XLogP of 0.96, 51 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-carboxy-2-(2-carboxyethyl)-5-[[4-carboxy-2-[[(Z,5R,6R)-6-[(5S,11S,14S,17S,20S,23S,26S,29S,32S)-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]-6-hydroxy-5-methylhex-2-enoyl]amino]butanoyl]amino]-4-oxoheptanoyl]amino]-7-[(1,6-dicarboxy-4-oxohexan-3-yl)carbamoyl]-5-oxodecanedioic acid is sourced from PubChem (CID 159714140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).