(E,8R,9R)-9-[(2S,5S,8S,11S,14S,20S,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-17-methylidene-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-11-yl]-9-hydroxy-8-methylnon-5-enoic acid

C69H118N8O14 — CID 167567057

About (E,8R,9R)-9-[(2S,5S,8S,11S,14S,20S,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-17-methylidene-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-11-yl]-9-hydroxy-8-methylnon-5-enoic acid

(E,8R,9R)-9-[(2S,5S,8S,11S,14S,20S,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-17-methylidene-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-11-yl]-9-hydroxy-8-methylnon-5-enoic acid (PubChem CID 167567057) has the molecular formula C69H118N8O14 and a molecular weight of 1283.74 g/mol. Its IUPAC name is (E,8R,9R)-9-[(2S,5S,8S,11S,14S,20S,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-17-methylidene-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-11-yl]-9-hydroxy-8-methylnon-5-enoic acid.

Molecular Properties

• Compound Name: (E,8R,9R)-9-[(2S,5S,8S,11S,14S,20S,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-17-methylidene-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-11-yl]-9-hydroxy-8-methylnon-5-enoic acid
• PubChem CID: 167567057
• Molecular Formula: C69H118N8O14
• Molecular Weight: 1283.74 g/mol
• Exact Mass: 1282.88
• IUPAC Name: (E,8R,9R)-9-[(2S,5S,8S,11S,14S,20S,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-17-methylidene-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-11-yl]-9-hydroxy-8-methylnon-5-enoic acid
• SMILES: C=C1C(=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)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@H](O)[C@H](C)C/C=C/CCCC(=O)O)C(=O)N[C@@H](CC)C(=O)N1C
• InChI: InChI=1S/C69H118N8O14/c1-25-50-66(88)71(18)48(17)64(86)72(19)52(33-40(4)5)57(80)38-49(43(10)11)65(87)73(20)51(32-39(2)3)56(79)36-46(15)55(78)37-47(16)63(85)74(21)53(34-41(6)7)67(89)75(22)54(35-42(8)9)68(90)76(23)59(44(12)13)69(91)77(24)60(62(84)70-50)61(83)45(14)30-28-26-27-29-31-58(81)82/h26,28,39-47,49-54,59-61,83H,17,25,27,29-38H2,1-16,18-24H3,(H,70,84)(H,81,82)/b28-26+/t45-,46-,47+,49+,50+,51+,52+,53+,54+,59+,60+,61-/m1/s1
• InChIKey: HAMWYHQLTFUBES-XRWHSRCFSA-N
• XLogP: 7.29
• TPSA: 280.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1283.74
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,8R,9R)-9-[(2S,5S,8S,11S,14S,20S,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-17-methylidene-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-11-yl]-9-hydroxy-8-methylnon-5-enoic acid?

The IUPAC name of (E,8R,9R)-9-[(2S,5S,8S,11S,14S,20S,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-17-methylidene-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-11-yl]-9-hydroxy-8-methylnon-5-enoic acid (CID 167567057) is (E,8R,9R)-9-[(2S,5S,8S,11S,14S,20S,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-17-methylidene-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-11-yl]-9-hydroxy-8-methylnon-5-enoic acid.

What is the SMILES notation for (E,8R,9R)-9-[(2S,5S,8S,11S,14S,20S,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-17-methylidene-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-11-yl]-9-hydroxy-8-methylnon-5-enoic acid?

The canonical SMILES for (E,8R,9R)-9-[(2S,5S,8S,11S,14S,20S,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-17-methylidene-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-11-yl]-9-hydroxy-8-methylnon-5-enoic acid is C=C1C(=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)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@H](O)[C@H](C)C/C=C/CCCC(=O)O)C(=O)N[C@@H](CC)C(=O)N1C.

What is the InChIKey of (E,8R,9R)-9-[(2S,5S,8S,11S,14S,20S,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-17-methylidene-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-11-yl]-9-hydroxy-8-methylnon-5-enoic acid?

The InChIKey is HAMWYHQLTFUBES-XRWHSRCFSA-N. The full InChI is InChI=1S/C69H118N8O14/c1-25-50-66(88)71(18)48(17)64(86)72(19)52(33-40(4)5)57(80)38-49(43(10)11)65(87)73(20)51(32-39(2)3)56(79)36-46(15)55(78)37-47(16)63(85)74(21)53(34-41(6)7)67(89)75(22)54(35-42(8)9)68(90)76(23)59(44(12)13)69(91)77(24)60(62(84)70-50)61(83)45(14)30-28-26-27-29-31-58(81)82/h26,28,39-47,49-54,59-61,83H,17,25,27,29-38H2,1-16,18-24H3,(H,70,84)(H,81,82)/b28-26+/t45-,46-,47+,49+,50+,51+,52+,53+,54+,59+,60+,61-/m1/s1.

What are the key properties of (E,8R,9R)-9-[(2S,5S,8S,11S,14S,20S,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-17-methylidene-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-11-yl]-9-hydroxy-8-methylnon-5-enoic acid?

(E,8R,9R)-9-[(2S,5S,8S,11S,14S,20S,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-17-methylidene-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-11-yl]-9-hydroxy-8-methylnon-5-enoic acid has a molecular weight of 1283.74 g/mol, XLogP of 7.29, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E,8R,9R)-9-[(2S,5S,8S,11S,14S,20S,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-17-methylidene-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-11-yl]-9-hydroxy-8-methylnon-5-enoic acid is sourced from PubChem (CID 167567057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).