acetonitrile;3-(diethylamino)propane-1-thiol;(3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-[3-(diethylamino)propylsulfanylmethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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;(3R,6R,9R,12S,15R,18R,21R,24S,30R,33R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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

C142H259N25O24S2 — CID 158962568

About acetonitrile;3-(diethylamino)propane-1-thiol;(3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-[3-(diethylamino)propylsulfanylmethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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;(3R,6R,9R,12S,15R,18R,21R,24S,30R,33R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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

acetonitrile;3-(diethylamino)propane-1-thiol;(3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-[3-(diethylamino)propylsulfanylmethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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;(3R,6R,9R,12S,15R,18R,21R,24S,30R,33R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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 (PubChem CID 158962568) has the molecular formula C142H259N25O24S2 and a molecular weight of 2764.92 g/mol. Its IUPAC name is acetonitrile;3-(diethylamino)propane-1-thiol;(3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-[3-(diethylamino)propylsulfanylmethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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;(3R,6R,9R,12S,15R,18R,21R,24S,30R,33R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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.

Molecular Properties

• Compound Name: acetonitrile;3-(diethylamino)propane-1-thiol;(3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-[3-(diethylamino)propylsulfanylmethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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;(3R,6R,9R,12S,15R,18R,21R,24S,30R,33R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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
• PubChem CID: 158962568
• Molecular Formula: C142H259N25O24S2
• Molecular Weight: 2764.92 g/mol
• Exact Mass: 2762.93
• IUPAC Name: acetonitrile;3-(diethylamino)propane-1-thiol;(3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-[3-(diethylamino)propylsulfanylmethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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;(3R,6R,9R,12S,15R,18R,21R,24S,30R,33R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@@H]1C(=O)N[C@H](CC)C(=O)N(C)[C@H](CSCCCN(CC)CC)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.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)C/C=C/C)C(=O)N[C@H](CC)C(=O)N1C.CC#N.CCN(CC)CCCS
• InChI: InChI=1S/C70H128N12O12S.C63H111N11O12.C7H17NS.C2H3N/c1-27-31-33-47(17)59(83)58-63(87)73-50(28-2)65(89)79(24)55(40-95-35-32-34-82(29-3)30-4)68(92)75(20)52(37-42(7)8)62(86)74-56(45(13)14)69(93)76(21)51(36-41(5)6)61(85)71-48(18)60(84)72-49(19)64(88)77(22)53(38-43(9)10)66(90)78(23)54(39-44(11)12)67(91)80(25)57(46(15)16)70(94)81(58)26;1-26-28-29-40(15)52(75)51-56(79)66-44(27-2)59(82)68(19)43(18)58(81)69(20)46(31-35(5)6)55(78)67-49(38(11)12)62(85)70(21)45(30-34(3)4)54(77)64-41(16)53(76)65-42(17)57(80)71(22)47(32-36(7)8)60(83)72(23)48(33-37(9)10)61(84)73(24)50(39(13)14)63(86)74(51)25;1-3-8(4-2)6-5-7-9;1-2-3/h27,31,41-59,83H,28-30,32-40H2,1-26H3,(H,71,85)(H,72,84)(H,73,87)(H,74,86);26,28,34-42,44-52,75H,18,27,29-33H2,1-17,19-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78);9H,3-7H2,1-2H3;1H3/b31-27+;28-26+;;/t47-,48-,49+,50-,51-,52+,53-,54-,55-,56-,57-,58-,59-;40-,41-,42+,44-,45-,46+,47-,48-,49-,50-,51-,52-;;/m11../s1
• InChIKey: JMUMNCNPPDLCJR-XXZRMQOOSA-N
• XLogP: 11.06
• TPSA: 587.87 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 43
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2764.92
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;3-(diethylamino)propane-1-thiol;(3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-[3-(diethylamino)propylsulfanylmethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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;(3R,6R,9R,12S,15R,18R,21R,24S,30R,33R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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?

The IUPAC name of acetonitrile;3-(diethylamino)propane-1-thiol;(3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-[3-(diethylamino)propylsulfanylmethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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;(3R,6R,9R,12S,15R,18R,21R,24S,30R,33R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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 (CID 158962568) is acetonitrile;3-(diethylamino)propane-1-thiol;(3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-[3-(diethylamino)propylsulfanylmethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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;(3R,6R,9R,12S,15R,18R,21R,24S,30R,33R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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.

What is the SMILES notation for acetonitrile;3-(diethylamino)propane-1-thiol;(3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-[3-(diethylamino)propylsulfanylmethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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;(3R,6R,9R,12S,15R,18R,21R,24S,30R,33R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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?

The canonical SMILES for acetonitrile;3-(diethylamino)propane-1-thiol;(3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-[3-(diethylamino)propylsulfanylmethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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;(3R,6R,9R,12S,15R,18R,21R,24S,30R,33R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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 is C/C=C/C[C@@H](C)[C@@H](O)[C@@H]1C(=O)N[C@H](CC)C(=O)N(C)[C@H](CSCCCN(CC)CC)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.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)C/C=C/C)C(=O)N[C@H](CC)C(=O)N1C.CC#N.CCN(CC)CCCS.

What is the InChIKey of acetonitrile;3-(diethylamino)propane-1-thiol;(3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-[3-(diethylamino)propylsulfanylmethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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;(3R,6R,9R,12S,15R,18R,21R,24S,30R,33R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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?

The InChIKey is JMUMNCNPPDLCJR-XXZRMQOOSA-N. The full InChI is InChI=1S/C70H128N12O12S.C63H111N11O12.C7H17NS.C2H3N/c1-27-31-33-47(17)59(83)58-63(87)73-50(28-2)65(89)79(24)55(40-95-35-32-34-82(29-3)30-4)68(92)75(20)52(37-42(7)8)62(86)74-56(45(13)14)69(93)76(21)51(36-41(5)6)61(85)71-48(18)60(84)72-49(19)64(88)77(22)53(38-43(9)10)66(90)78(23)54(39-44(11)12)67(91)80(25)57(46(15)16)70(94)81(58)26;1-26-28-29-40(15)52(75)51-56(79)66-44(27-2)59(82)68(19)43(18)58(81)69(20)46(31-35(5)6)55(78)67-49(38(11)12)62(85)70(21)45(30-34(3)4)54(77)64-41(16)53(76)65-42(17)57(80)71(22)47(32-36(7)8)60(83)72(23)48(33-37(9)10)61(84)73(24)50(39(13)14)63(86)74(51)25;1-3-8(4-2)6-5-7-9;1-2-3/h27,31,41-59,83H,28-30,32-40H2,1-26H3,(H,71,85)(H,72,84)(H,73,87)(H,74,86);26,28,34-42,44-52,75H,18,27,29-33H2,1-17,19-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78);9H,3-7H2,1-2H3;1H3/b31-27+;28-26+;;/t47-,48-,49+,50-,51-,52+,53-,54-,55-,56-,57-,58-,59-;40-,41-,42+,44-,45-,46+,47-,48-,49-,50-,51-,52-;;/m11../s1.

What are the key properties of acetonitrile;3-(diethylamino)propane-1-thiol;(3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-[3-(diethylamino)propylsulfanylmethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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;(3R,6R,9R,12S,15R,18R,21R,24S,30R,33R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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?

acetonitrile;3-(diethylamino)propane-1-thiol;(3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-[3-(diethylamino)propylsulfanylmethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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;(3R,6R,9R,12S,15R,18R,21R,24S,30R,33R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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 has a molecular weight of 2764.92 g/mol, XLogP of 11.06, 43 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;3-(diethylamino)propane-1-thiol;(3R,6R,9R,12S,15R,18R,21R,24S,27S,30R,33R)-27-[3-(diethylamino)propylsulfanylmethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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;(3R,6R,9R,12S,15R,18R,21R,24S,30R,33R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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 is sourced from PubChem (CID 158962568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).