(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,7,10,12,15,19,25,28-nonamethyl-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;6-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]sulfanyl]hexyl benzoate;6-(4-methylphenyl)sulfonylsulfanylhexyl benzoate

C163H278N22O30S3 — CID 160726296

About (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,7,10,12,15,19,25,28-nonamethyl-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;6-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]sulfanyl]hexyl benzoate;6-(4-methylphenyl)sulfonylsulfanylhexyl benzoate

(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,7,10,12,15,19,25,28-nonamethyl-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;6-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]sulfanyl]hexyl benzoate;6-(4-methylphenyl)sulfonylsulfanylhexyl benzoate (PubChem CID 160726296) has the molecular formula C163H278N22O30S3 and a molecular weight of 3122.34 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,7,10,12,15,19,25,28-nonamethyl-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;6-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]sulfanyl]hexyl benzoate;6-(4-methylphenyl)sulfonylsulfanylhexyl benzoate.

Molecular Properties

• Compound Name: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,7,10,12,15,19,25,28-nonamethyl-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;6-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]sulfanyl]hexyl benzoate;6-(4-methylphenyl)sulfonylsulfanylhexyl benzoate
• PubChem CID: 160726296
• Molecular Formula: C163H278N22O30S3
• Molecular Weight: 3122.34 g/mol
• Exact Mass: 3120.01
• IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,7,10,12,15,19,25,28-nonamethyl-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;6-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]sulfanyl]hexyl benzoate;6-(4-methylphenyl)sulfonylsulfanylhexyl benzoate
• SMILES: CCCCCCC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=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)N1C.CCCCCCC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCCCCCOC(=O)c2ccccc2)C(=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)N1C.Cc1ccc(S(=O)(=O)SCCCCCCOC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C78H135N11O14S.C65H119N11O12.C20H24O4S2/c1-25-27-28-29-33-38-53(15)65(90)64-69(94)81-57(26-2)71(96)89(24)77(104-42-37-31-30-36-41-103-78(102)56-39-34-32-35-40-56)76(101)84(19)59(44-48(5)6)68(93)82-62(51(11)12)74(99)83(18)58(43-47(3)4)67(92)79-54(16)66(91)80-55(17)70(95)85(20)60(45-49(7)8)72(97)86(21)61(46-50(9)10)73(98)87(22)63(52(13)14)75(100)88(64)23;1-25-27-28-29-30-31-43(15)55(78)54-59(82)68-46(26-2)61(84)70(18)36-51(77)71(19)47(32-37(3)4)58(81)69-52(41(11)12)64(87)72(20)48(33-38(5)6)57(80)66-44(16)56(79)67-45(17)60(83)73(21)49(34-39(7)8)62(85)74(22)50(35-40(9)10)63(86)75(23)53(42(13)14)65(88)76(54)24;1-17-11-13-19(14-12-17)26(22,23)25-16-8-3-2-7-15-24-20(21)18-9-5-4-6-10-18/h32,34-35,39-40,47-55,57-65,77,90H,25-31,33,36-38,41-46H2,1-24H3,(H,79,92)(H,80,91)(H,81,94)(H,82,93);37-50,52-55,78H,25-36H2,1-24H3,(H,66,80)(H,67,79)(H,68,82)(H,69,81);4-6,9-14H,2-3,7-8,15-16H2,1H3/t53-,54+,55-,57+,58+,59+,60+,61+,62+,63+,64+,65-,77-;43-,44+,45-,46+,47+,48+,49+,50+,52+,53+,54+,55-;/m11./s1
• InChIKey: RTTJPSPIZUCRAD-QVPNIGCVSA-N
• XLogP: 17.64
• TPSA: 644.34 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 57
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3122.34
LogP ≤ 5	17.64
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,7,10,12,15,19,25,28-nonamethyl-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;6-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]sulfanyl]hexyl benzoate;6-(4-methylphenyl)sulfonylsulfanylhexyl benzoate?

The IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,7,10,12,15,19,25,28-nonamethyl-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;6-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]sulfanyl]hexyl benzoate;6-(4-methylphenyl)sulfonylsulfanylhexyl benzoate (CID 160726296) is (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,7,10,12,15,19,25,28-nonamethyl-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;6-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]sulfanyl]hexyl benzoate;6-(4-methylphenyl)sulfonylsulfanylhexyl benzoate.

What is the SMILES notation for (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,7,10,12,15,19,25,28-nonamethyl-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;6-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]sulfanyl]hexyl benzoate;6-(4-methylphenyl)sulfonylsulfanylhexyl benzoate?

The canonical SMILES for (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,7,10,12,15,19,25,28-nonamethyl-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;6-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]sulfanyl]hexyl benzoate;6-(4-methylphenyl)sulfonylsulfanylhexyl benzoate is CCCCCCC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=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)N1C.CCCCCCC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCCCCCOC(=O)c2ccccc2)C(=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)N1C.Cc1ccc(S(=O)(=O)SCCCCCCOC(=O)c2ccccc2)cc1.

What is the InChIKey of (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,7,10,12,15,19,25,28-nonamethyl-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;6-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]sulfanyl]hexyl benzoate;6-(4-methylphenyl)sulfonylsulfanylhexyl benzoate?

The InChIKey is RTTJPSPIZUCRAD-QVPNIGCVSA-N. The full InChI is InChI=1S/C78H135N11O14S.C65H119N11O12.C20H24O4S2/c1-25-27-28-29-33-38-53(15)65(90)64-69(94)81-57(26-2)71(96)89(24)77(104-42-37-31-30-36-41-103-78(102)56-39-34-32-35-40-56)76(101)84(19)59(44-48(5)6)68(93)82-62(51(11)12)74(99)83(18)58(43-47(3)4)67(92)79-54(16)66(91)80-55(17)70(95)85(20)60(45-49(7)8)72(97)86(21)61(46-50(9)10)73(98)87(22)63(52(13)14)75(100)88(64)23;1-25-27-28-29-30-31-43(15)55(78)54-59(82)68-46(26-2)61(84)70(18)36-51(77)71(19)47(32-37(3)4)58(81)69-52(41(11)12)64(87)72(20)48(33-38(5)6)57(80)66-44(16)56(79)67-45(17)60(83)73(21)49(34-39(7)8)62(85)74(22)50(35-40(9)10)63(86)75(23)53(42(13)14)65(88)76(54)24;1-17-11-13-19(14-12-17)26(22,23)25-16-8-3-2-7-15-24-20(21)18-9-5-4-6-10-18/h32,34-35,39-40,47-55,57-65,77,90H,25-31,33,36-38,41-46H2,1-24H3,(H,79,92)(H,80,91)(H,81,94)(H,82,93);37-50,52-55,78H,25-36H2,1-24H3,(H,66,80)(H,67,79)(H,68,82)(H,69,81);4-6,9-14H,2-3,7-8,15-16H2,1H3/t53-,54+,55-,57+,58+,59+,60+,61+,62+,63+,64+,65-,77-;43-,44+,45-,46+,47+,48+,49+,50+,52+,53+,54+,55-;/m11./s1.

What are the key properties of (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,7,10,12,15,19,25,28-nonamethyl-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;6-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]sulfanyl]hexyl benzoate;6-(4-methylphenyl)sulfonylsulfanylhexyl benzoate?

(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,7,10,12,15,19,25,28-nonamethyl-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;6-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]sulfanyl]hexyl benzoate;6-(4-methylphenyl)sulfonylsulfanylhexyl benzoate has a molecular weight of 3122.34 g/mol, XLogP of 17.64, 57 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,7,10,12,15,19,25,28-nonamethyl-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;6-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]sulfanyl]hexyl benzoate;6-(4-methylphenyl)sulfonylsulfanylhexyl benzoate is sourced from PubChem (CID 160726296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).