(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-27-(4-hydroxybutylsulfanylmethyl)-33-[(1R,2R)-1-hydroxy-2-methyl-11-oxododecyl]-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;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-11-oxododecyl]-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-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;4-sulfanylbutan-1-ol

C146H266N22O28S2 — CID 159897966

About (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-27-(4-hydroxybutylsulfanylmethyl)-33-[(1R,2R)-1-hydroxy-2-methyl-11-oxododecyl]-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;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-11-oxododecyl]-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-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;4-sulfanylbutan-1-ol

(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-27-(4-hydroxybutylsulfanylmethyl)-33-[(1R,2R)-1-hydroxy-2-methyl-11-oxododecyl]-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;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-11-oxododecyl]-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-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;4-sulfanylbutan-1-ol (PubChem CID 159897966) has the molecular formula C146H266N22O28S2 and a molecular weight of 2841.99 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-27-(4-hydroxybutylsulfanylmethyl)-33-[(1R,2R)-1-hydroxy-2-methyl-11-oxododecyl]-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;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-11-oxododecyl]-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-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;4-sulfanylbutan-1-ol.

Molecular Properties

• Compound Name: (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-27-(4-hydroxybutylsulfanylmethyl)-33-[(1R,2R)-1-hydroxy-2-methyl-11-oxododecyl]-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;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-11-oxododecyl]-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-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;4-sulfanylbutan-1-ol
• PubChem CID: 159897966
• Molecular Formula: C146H266N22O28S2
• Molecular Weight: 2841.99 g/mol
• Exact Mass: 2839.95
• IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-27-(4-hydroxybutylsulfanylmethyl)-33-[(1R,2R)-1-hydroxy-2-methyl-11-oxododecyl]-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;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-11-oxododecyl]-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-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;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)CCCCCCCCC(C)=O)C(=O)N[C@@H](CC)C(=O)N1C.CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCCCCC(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/C73H133N11O14S.C69H123N11O13.C4H10OS/c1-25-53-68(93)82(22)58(42-99-37-33-32-36-85)71(96)78(18)55(39-44(4)5)65(90)77-59(47(10)11)72(97)79(19)54(38-43(2)3)64(89)74-51(16)63(88)75-52(17)67(92)80(20)56(40-45(6)7)69(94)81(21)57(41-46(8)9)70(95)83(23)60(48(12)13)73(98)84(24)61(66(91)76-53)62(87)49(14)34-30-28-26-27-29-31-35-50(15)86;1-26-50-65(89)74(19)49(18)64(88)75(20)52(36-40(4)5)61(85)73-55(43(10)11)68(92)76(21)51(35-39(2)3)60(84)70-47(16)59(83)71-48(17)63(87)77(22)53(37-41(6)7)66(90)78(23)54(38-42(8)9)67(91)79(24)56(44(12)13)69(93)80(25)57(62(86)72-50)58(82)45(14)33-31-29-27-28-30-32-34-46(15)81;5-3-1-2-4-6/h43-49,51-62,85,87H,25-42H2,1-24H3,(H,74,89)(H,75,88)(H,76,91)(H,77,90);39-45,47-48,50-58,82H,18,26-38H2,1-17,19-25H3,(H,70,84)(H,71,83)(H,72,86)(H,73,85);5-6H,1-4H2/t49-,51+,52-,53+,54+,55+,56+,57+,58-,59+,60+,61+,62-;45-,47+,48-,50+,51+,52+,53+,54+,55+,56+,57+,58-;/m11./s1
• InChIKey: NVOXOSRAPHYNMD-VBGGAAMVSA-N
• XLogP: 12.10
• TPSA: 632.20 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 30
• Rotatable Bonds: 53
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2841.99
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	13
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 (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-27-(4-hydroxybutylsulfanylmethyl)-33-[(1R,2R)-1-hydroxy-2-methyl-11-oxododecyl]-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;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-11-oxododecyl]-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-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;4-sulfanylbutan-1-ol?

The IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-27-(4-hydroxybutylsulfanylmethyl)-33-[(1R,2R)-1-hydroxy-2-methyl-11-oxododecyl]-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;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-11-oxododecyl]-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-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;4-sulfanylbutan-1-ol (CID 159897966) is (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-27-(4-hydroxybutylsulfanylmethyl)-33-[(1R,2R)-1-hydroxy-2-methyl-11-oxododecyl]-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;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-11-oxododecyl]-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-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;4-sulfanylbutan-1-ol.

What is the SMILES notation for (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-27-(4-hydroxybutylsulfanylmethyl)-33-[(1R,2R)-1-hydroxy-2-methyl-11-oxododecyl]-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;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-11-oxododecyl]-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-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;4-sulfanylbutan-1-ol?

The canonical SMILES for (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-27-(4-hydroxybutylsulfanylmethyl)-33-[(1R,2R)-1-hydroxy-2-methyl-11-oxododecyl]-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;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-11-oxododecyl]-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-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;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)CCCCCCCCC(C)=O)C(=O)N[C@@H](CC)C(=O)N1C.CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCCCCC(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 (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-27-(4-hydroxybutylsulfanylmethyl)-33-[(1R,2R)-1-hydroxy-2-methyl-11-oxododecyl]-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;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-11-oxododecyl]-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-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;4-sulfanylbutan-1-ol?

The InChIKey is NVOXOSRAPHYNMD-VBGGAAMVSA-N. The full InChI is InChI=1S/C73H133N11O14S.C69H123N11O13.C4H10OS/c1-25-53-68(93)82(22)58(42-99-37-33-32-36-85)71(96)78(18)55(39-44(4)5)65(90)77-59(47(10)11)72(97)79(19)54(38-43(2)3)64(89)74-51(16)63(88)75-52(17)67(92)80(20)56(40-45(6)7)69(94)81(21)57(41-46(8)9)70(95)83(23)60(48(12)13)73(98)84(24)61(66(91)76-53)62(87)49(14)34-30-28-26-27-29-31-35-50(15)86;1-26-50-65(89)74(19)49(18)64(88)75(20)52(36-40(4)5)61(85)73-55(43(10)11)68(92)76(21)51(35-39(2)3)60(84)70-47(16)59(83)71-48(17)63(87)77(22)53(37-41(6)7)66(90)78(23)54(38-42(8)9)67(91)79(24)56(44(12)13)69(93)80(25)57(62(86)72-50)58(82)45(14)33-31-29-27-28-30-32-34-46(15)81;5-3-1-2-4-6/h43-49,51-62,85,87H,25-42H2,1-24H3,(H,74,89)(H,75,88)(H,76,91)(H,77,90);39-45,47-48,50-58,82H,18,26-38H2,1-17,19-25H3,(H,70,84)(H,71,83)(H,72,86)(H,73,85);5-6H,1-4H2/t49-,51+,52-,53+,54+,55+,56+,57+,58-,59+,60+,61+,62-;45-,47+,48-,50+,51+,52+,53+,54+,55+,56+,57+,58-;/m11./s1.

What are the key properties of (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-27-(4-hydroxybutylsulfanylmethyl)-33-[(1R,2R)-1-hydroxy-2-methyl-11-oxododecyl]-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;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-11-oxododecyl]-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-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;4-sulfanylbutan-1-ol?

(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-27-(4-hydroxybutylsulfanylmethyl)-33-[(1R,2R)-1-hydroxy-2-methyl-11-oxododecyl]-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;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-11-oxododecyl]-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-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;4-sulfanylbutan-1-ol has a molecular weight of 2841.99 g/mol, XLogP of 12.10, 53 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-27-(4-hydroxybutylsulfanylmethyl)-33-[(1R,2R)-1-hydroxy-2-methyl-11-oxododecyl]-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;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-11-oxododecyl]-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-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;4-sulfanylbutan-1-ol is sourced from PubChem (CID 159897966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).