Acetic acid;(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-8-amino-1-hydroxy-2-methyloctyl]-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;N-[(7R,8R)-8-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,10,16,20,23,25,28,31-decamethyl-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]-8-hydroxy-7-methyloctyl]acetamide

C₁₃₄H₂₄₆N₂₄O₂₇ — CID 159440210

About Acetic acid;(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-8-amino-1-hydroxy-2-methyloctyl]-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;N-[(7R,8R)-8-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,10,16,20,23,25,28,31-decamethyl-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]-8-hydroxy-7-methyloctyl]acetamide

Acetic acid;(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-8-amino-1-hydroxy-2-methyloctyl]-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;N-[(7R,8R)-8-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,10,16,20,23,25,28,31-decamethyl-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]-8-hydroxy-7-methyloctyl]acetamide (PubChem CID 159440210) has the molecular formula C₁₃₄H₂₄₆N₂₄O₂₇ and a molecular weight of 2625.58 g/mol. Its IUPAC name is acetic acid;(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-8-amino-1-hydroxy-2-methyloctyl]-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;N-[(7R,8R)-8-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,10,16,20,23,25,28,31-decamethyl-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]-8-hydroxy-7-methyloctyl]acetamide.

Molecular Properties

• Compound Name: Acetic acid;(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-8-amino-1-hydroxy-2-methyloctyl]-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;N-[(7R,8R)-8-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,10,16,20,23,25,28,31-decamethyl-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]-8-hydroxy-7-methyloctyl]acetamide
• PubChem CID: 159440210
• Molecular Formula: C₁₃₄H₂₄₆N₂₄O₂₇
• Molecular Weight: 2625.58 g/mol
• Exact Mass: 2623.86
• IUPAC Name: acetic acid;(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-8-amino-1-hydroxy-2-methyloctyl]-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;N-[(7R,8R)-8-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,10,16,20,23,25,28,31-decamethyl-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]-8-hydroxy-7-methyloctyl]acetamide
• SMILES: CC(=O)O.CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCCN)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)[C@@H](C)N(C)C1=O.CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCCNC(C)=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)[C@@H](C)N(C)C1=O
• InChI: InChI=1S/C67H122N12O13.C65H120N12O12.C2H4O2/c1-26-48-63(88)73(19)46(17)62(87)74(20)50(34-38(4)5)59(84)72-53(41(10)11)66(91)75(21)49(33-37(2)3)58(83)69-44(15)57(82)70-45(16)61(86)76(22)51(35-39(6)7)64(89)77(23)52(36-40(8)9)65(90)78(24)54(42(12)13)67(92)79(25)55(60(85)71-48)56(81)43(14)31-29-27-28-30-32-68-47(18)80;1-25-46-61(85)71(18)45(17)60(84)72(19)48(33-37(4)5)57(81)70-51(40(10)11)64(88)73(20)47(32-36(2)3)56(80)67-43(15)55(79)68-44(16)59(83)74(21)49(34-38(6)7)62(86)75(22)50(35-39(8)9)63(87)76(23)52(41(12)13)65(89)77(24)53(58(82)69-46)54(78)42(14)30-28-26-27-29-31-66;1-2(3)4/h37-46,48-56,81H,26-36H2,1-25H3,(H,68,80)(H,69,83)(H,70,82)(H,71,85)(H,72,84);36-54,78H,25-35,66H2,1-24H3,(H,67,80)(H,68,79)(H,69,82)(H,70,81);1H3,(H,3,4)/t43-,44+,45-,46-,48+,49+,50+,51+,52+,53+,54+,55+,56-;42-,43+,44-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54-;/m11./s1
• InChIKey: LLKCGGYJCXSQQL-AZFUBRQQSA-N
• XLogP: 7.47
• TPSA: 650.02 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 27
• Rotatable Bonds: 39
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2625.58
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Acetic acid;(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-8-amino-1-hydroxy-2-methyloctyl]-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;N-[(7R,8R)-8-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,10,16,20,23,25,28,31-decamethyl-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]-8-hydroxy-7-methyloctyl]acetamide?

The IUPAC name of Acetic acid;(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-8-amino-1-hydroxy-2-methyloctyl]-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;N-[(7R,8R)-8-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,10,16,20,23,25,28,31-decamethyl-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]-8-hydroxy-7-methyloctyl]acetamide (CID 159440210) is acetic acid;(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-8-amino-1-hydroxy-2-methyloctyl]-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;N-[(7R,8R)-8-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,10,16,20,23,25,28,31-decamethyl-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]-8-hydroxy-7-methyloctyl]acetamide.

What is the SMILES notation for Acetic acid;(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-8-amino-1-hydroxy-2-methyloctyl]-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;N-[(7R,8R)-8-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,10,16,20,23,25,28,31-decamethyl-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]-8-hydroxy-7-methyloctyl]acetamide?

The canonical SMILES for Acetic acid;(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-8-amino-1-hydroxy-2-methyloctyl]-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;N-[(7R,8R)-8-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,10,16,20,23,25,28,31-decamethyl-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]-8-hydroxy-7-methyloctyl]acetamide is CC(=O)O.CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCCN)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)[C@@H](C)N(C)C1=O.CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCCNC(C)=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)[C@@H](C)N(C)C1=O.

What is the InChIKey of Acetic acid;(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-8-amino-1-hydroxy-2-methyloctyl]-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;N-[(7R,8R)-8-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,10,16,20,23,25,28,31-decamethyl-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]-8-hydroxy-7-methyloctyl]acetamide?

The InChIKey is LLKCGGYJCXSQQL-AZFUBRQQSA-N. The full InChI is InChI=1S/C67H122N12O13.C65H120N12O12.C2H4O2/c1-26-48-63(88)73(19)46(17)62(87)74(20)50(34-38(4)5)59(84)72-53(41(10)11)66(91)75(21)49(33-37(2)3)58(83)69-44(15)57(82)70-45(16)61(86)76(22)51(35-39(6)7)64(89)77(23)52(36-40(8)9)65(90)78(24)54(42(12)13)67(92)79(25)55(60(85)71-48)56(81)43(14)31-29-27-28-30-32-68-47(18)80;1-25-46-61(85)71(18)45(17)60(84)72(19)48(33-37(4)5)57(81)70-51(40(10)11)64(88)73(20)47(32-36(2)3)56(80)67-43(15)55(79)68-44(16)59(83)74(21)49(34-38(6)7)62(86)75(22)50(35-39(8)9)63(87)76(23)52(41(12)13)65(89)77(24)53(58(82)69-46)54(78)42(14)30-28-26-27-29-31-66;1-2(3)4/h37-46,48-56,81H,26-36H2,1-25H3,(H,68,80)(H,69,83)(H,70,82)(H,71,85)(H,72,84);36-54,78H,25-35,66H2,1-24H3,(H,67,80)(H,68,79)(H,69,82)(H,70,81);1H3,(H,3,4)/t43-,44+,45-,46-,48+,49+,50+,51+,52+,53+,54+,55+,56-;42-,43+,44-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54-;/m11./s1.

What are the key properties of Acetic acid;(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-8-amino-1-hydroxy-2-methyloctyl]-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;N-[(7R,8R)-8-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,10,16,20,23,25,28,31-decamethyl-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]-8-hydroxy-7-methyloctyl]acetamide?

Acetic acid;(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-8-amino-1-hydroxy-2-methyloctyl]-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;N-[(7R,8R)-8-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,10,16,20,23,25,28,31-decamethyl-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]-8-hydroxy-7-methyloctyl]acetamide has a molecular weight of 2625.58 g/mol, XLogP of 7.47, 39 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for Acetic acid;(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-8-amino-1-hydroxy-2-methyloctyl]-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;N-[(7R,8R)-8-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,10,16,20,23,25,28,31-decamethyl-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]-8-hydroxy-7-methyloctyl]acetamide is sourced from PubChem (CID 159440210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159440210 — identifiers, structure, computed properties (public domain)

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