4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-5-propyl-1,4,7,10,13,19,22,28-octazacyclotritriacont-20-yl]methyl]benzoic acid — IUPAC name, SMILES, InChIKey & properties

Name: 4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-5-propyl-1,4,7,10,13,19,22,28-octazacyclotritriacont-20-yl]methyl]benzoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-5-propyl-1,4,7,10,13,19,22,28-octazacyclotritriacont-20-yl]methyl]benzoic acid

4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-5-propyl-1,4,7,10,13,19,22,28-octazacyclotritriacont-20-yl]methyl]benzoic acid (PubChem CID 161413111) has the molecular formula C72H118N8O14 and a molecular weight of 1319.78 g/mol. Its IUPAC name is 4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-5-propyl-1,4,7,10,13,19,22,28-octazacyclotritriacont-20-yl]methyl]benzoic acid.

Molecular Properties

Compound Name	4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-5-propyl-1,4,7,10,13,19,22,28-octazacyclotritriacont-20-yl]methyl]benzoic acid
PubChem CID	161413111
Molecular Formula	C72H118N8O14
Molecular Weight	1319.78 g/mol
Exact Mass	1318.88
IUPAC Name	4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-5-propyl-1,4,7,10,13,19,22,28-octazacyclotritriacont-20-yl]methyl]benzoic acid
SMILES	C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)C[C@@H](CC)C(=O)N(C)C(Cc2ccc(C(=O)O)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CCC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChI	InChI=1S/C72H118N8O14/c1-24-27-29-46(14)63(84)62-60(83)39-50(26-3)66(87)77(20)57(38-49-30-32-51(33-31-49)72(93)94)69(90)76(19)55(35-42(6)7)59(82)40-52(44(10)11)67(88)75(18)54(34-41(4)5)58(81)37-47(15)64(85)73-48(16)65(86)74(17)53(28-25-2)68(89)78(21)56(36-43(8)9)70(91)79(22)61(45(12)13)71(92)80(62)23/h24,27,30-33,41-48,50,52-57,61-63,84H,25-26,28-29,34-40H2,1-23H3,(H,73,85)(H,93,94)/b27-24+/t46-,47-,48-,50-,52+,53+,54+,55+,56+,57?,61+,62-,63-/m1/s1
InChIKey	DGAVKZVTQQELQK-ABYKXRIPSA-N
XLogP	7.60
TPSA	280.01 Å²
H-Bond Donors	3
H-Bond Acceptors	13
Rotatable Bonds	18
Heavy Atoms	94
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1319.78
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Analyze 4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-5-propyl-1,4,7,10,13,19,22,28-octazacyclotritriacont-20-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-5-propyl-1,4,7,10,13,19,22,28-octazacyclotritriacont-20-yl]methyl]benzoic acid?

The IUPAC name of 4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-5-propyl-1,4,7,10,13,19,22,28-octazacyclotritriacont-20-yl]methyl]benzoic acid (CID 161413111) is 4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-5-propyl-1,4,7,10,13,19,22,28-octazacyclotritriacont-20-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-5-propyl-1,4,7,10,13,19,22,28-octazacyclotritriacont-20-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-5-propyl-1,4,7,10,13,19,22,28-octazacyclotritriacont-20-yl]methyl]benzoic acid is C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)C[C@@H](CC)C(=O)N(C)C(Cc2ccc(C(=O)O)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CCC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C.

What is the InChIKey of 4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-5-propyl-1,4,7,10,13,19,22,28-octazacyclotritriacont-20-yl]methyl]benzoic acid?

The InChIKey is DGAVKZVTQQELQK-ABYKXRIPSA-N. The full InChI is InChI=1S/C72H118N8O14/c1-24-27-29-46(14)63(84)62-60(83)39-50(26-3)66(87)77(20)57(38-49-30-32-51(33-31-49)72(93)94)69(90)76(19)55(35-42(6)7)59(82)40-52(44(10)11)67(88)75(18)54(34-41(4)5)58(81)37-47(15)64(85)73-48(16)65(86)74(17)53(28-25-2)68(89)78(21)56(36-43(8)9)70(91)79(22)61(45(12)13)71(92)80(62)23/h24,27,30-33,41-48,50,52-57,61-63,84H,25-26,28-29,34-40H2,1-23H3,(H,73,85)(H,93,94)/b27-24+/t46-,47-,48-,50-,52+,53+,54+,55+,56+,57?,61+,62-,63-/m1/s1.

What are the key properties of 4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-5-propyl-1,4,7,10,13,19,22,28-octazacyclotritriacont-20-yl]methyl]benzoic acid?

Where does this data come from?

All data for 4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-5-propyl-1,4,7,10,13,19,22,28-octazacyclotritriacont-20-yl]methyl]benzoic acid is sourced from PubChem (CID 161413111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).