N-[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-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]-8-hydroxy-7-methyloctyl]acetamide;N-[(7R,8R)-8-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-8-methylidene-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;4-sulfanylbutan-1-ol

C142H260N24O28S2 — CID 160874783

About N-[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-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]-8-hydroxy-7-methyloctyl]acetamide;N-[(7R,8R)-8-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-8-methylidene-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;4-sulfanylbutan-1-ol

N-[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-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]-8-hydroxy-7-methyloctyl]acetamide;N-[(7R,8R)-8-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-8-methylidene-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;4-sulfanylbutan-1-ol (PubChem CID 160874783) has the molecular formula C142H260N24O28S2 and a molecular weight of 2815.92 g/mol. Its IUPAC name is N-[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-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]-8-hydroxy-7-methyloctyl]acetamide;N-[(7R,8R)-8-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-8-methylidene-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;4-sulfanylbutan-1-ol.

Molecular Properties

• Compound Name: N-[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-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]-8-hydroxy-7-methyloctyl]acetamide;N-[(7R,8R)-8-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-8-methylidene-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;4-sulfanylbutan-1-ol
• PubChem CID: 160874783
• Molecular Formula: C142H260N24O28S2
• Molecular Weight: 2815.92 g/mol
• Exact Mass: 2813.91
• IUPAC Name: N-[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-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]-8-hydroxy-7-methyloctyl]acetamide;N-[(7R,8R)-8-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-8-methylidene-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;4-sulfanylbutan-1-ol
• SMILES: C=C1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[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)CCCCCCNC(C)=O)C(=O)N[C@@H](CC)C(=O)N1C.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](CSCCCCO)N(C)C1=O.OCCCCS
• InChI: InChI=1S/C71H130N12O14S.C67H120N12O13.C4H10OS/c1-25-51-66(92)81(22)56(40-98-35-31-30-34-84)69(95)77(18)53(37-42(4)5)63(89)76-57(45(10)11)70(96)78(19)52(36-41(2)3)62(88)73-48(15)61(87)74-49(16)65(91)79(20)54(38-43(6)7)67(93)80(21)55(39-44(8)9)68(94)82(23)58(46(12)13)71(97)83(24)59(64(90)75-51)60(86)47(14)32-28-26-27-29-33-72-50(17)85;1-26-48-63(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;5-3-1-2-4-6/h41-49,51-60,84,86H,25-40H2,1-24H3,(H,72,85)(H,73,88)(H,74,87)(H,75,90)(H,76,89);37-45,48-56,81H,17,26-36H2,1-16,18-25H3,(H,68,80)(H,69,83)(H,70,82)(H,71,85)(H,72,84);5-6H,1-4H2/t47-,48+,49-,51+,52+,53+,54+,55+,56-,57+,58+,59+,60-;43-,44+,45-,48+,49+,50+,51+,52+,53+,54+,55+,56-;/m11./s1
• InChIKey: SMFZWQLJCAKVOK-IVHHEXCHSA-N
• XLogP: 8.86
• TPSA: 656.26 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 30
• Rotatable Bonds: 49
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2815.92
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-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]-8-hydroxy-7-methyloctyl]acetamide;N-[(7R,8R)-8-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-8-methylidene-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;4-sulfanylbutan-1-ol?

The IUPAC name of N-[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-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]-8-hydroxy-7-methyloctyl]acetamide;N-[(7R,8R)-8-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-8-methylidene-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;4-sulfanylbutan-1-ol (CID 160874783) is N-[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-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]-8-hydroxy-7-methyloctyl]acetamide;N-[(7R,8R)-8-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-8-methylidene-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;4-sulfanylbutan-1-ol.

What is the SMILES notation for N-[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-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]-8-hydroxy-7-methyloctyl]acetamide;N-[(7R,8R)-8-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-8-methylidene-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;4-sulfanylbutan-1-ol?

The canonical SMILES for N-[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-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]-8-hydroxy-7-methyloctyl]acetamide;N-[(7R,8R)-8-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-8-methylidene-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;4-sulfanylbutan-1-ol is C=C1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[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)CCCCCCNC(C)=O)C(=O)N[C@@H](CC)C(=O)N1C.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](CSCCCCO)N(C)C1=O.OCCCCS.

What is the InChIKey of N-[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-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]-8-hydroxy-7-methyloctyl]acetamide;N-[(7R,8R)-8-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-8-methylidene-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;4-sulfanylbutan-1-ol?

The InChIKey is SMFZWQLJCAKVOK-IVHHEXCHSA-N. The full InChI is InChI=1S/C71H130N12O14S.C67H120N12O13.C4H10OS/c1-25-51-66(92)81(22)56(40-98-35-31-30-34-84)69(95)77(18)53(37-42(4)5)63(89)76-57(45(10)11)70(96)78(19)52(36-41(2)3)62(88)73-48(15)61(87)74-49(16)65(91)79(20)54(38-43(6)7)67(93)80(21)55(39-44(8)9)68(94)82(23)58(46(12)13)71(97)83(24)59(64(90)75-51)60(86)47(14)32-28-26-27-29-33-72-50(17)85;1-26-48-63(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;5-3-1-2-4-6/h41-49,51-60,84,86H,25-40H2,1-24H3,(H,72,85)(H,73,88)(H,74,87)(H,75,90)(H,76,89);37-45,48-56,81H,17,26-36H2,1-16,18-25H3,(H,68,80)(H,69,83)(H,70,82)(H,71,85)(H,72,84);5-6H,1-4H2/t47-,48+,49-,51+,52+,53+,54+,55+,56-,57+,58+,59+,60-;43-,44+,45-,48+,49+,50+,51+,52+,53+,54+,55+,56-;/m11./s1.

What are the key properties of N-[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-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]-8-hydroxy-7-methyloctyl]acetamide;N-[(7R,8R)-8-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-8-methylidene-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;4-sulfanylbutan-1-ol?

N-[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-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]-8-hydroxy-7-methyloctyl]acetamide;N-[(7R,8R)-8-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-8-methylidene-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;4-sulfanylbutan-1-ol has a molecular weight of 2815.92 g/mol, XLogP of 8.86, 49 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-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]-8-hydroxy-7-methyloctyl]acetamide;N-[(7R,8R)-8-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-8-methylidene-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;4-sulfanylbutan-1-ol is sourced from PubChem (CID 160874783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).