dicesium;acetonitrile;(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;hydride;methyl 3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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]methylsulfanyl]propanoate;methyl 3-sulfanylpropanoate;oxido formate

C137H243Cs2N23O31S2 — CID 159658983

About dicesium;acetonitrile;(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;hydride;methyl 3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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]methylsulfanyl]propanoate;methyl 3-sulfanylpropanoate;oxido formate

dicesium;acetonitrile;(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;hydride;methyl 3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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]methylsulfanyl]propanoate;methyl 3-sulfanylpropanoate;oxido formate (PubChem CID 159658983) has the molecular formula C137H243Cs2N23O31S2 and a molecular weight of 3038.52 g/mol. Its IUPAC name is dicesium;acetonitrile;(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;hydride;methyl 3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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]methylsulfanyl]propanoate;methyl 3-sulfanylpropanoate;oxido formate.

Molecular Properties

• Compound Name: dicesium;acetonitrile;(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;hydride;methyl 3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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]methylsulfanyl]propanoate;methyl 3-sulfanylpropanoate;oxido formate
• PubChem CID: 159658983
• Molecular Formula: C137H243Cs2N23O31S2
• Molecular Weight: 3038.52 g/mol
• Exact Mass: 3036.57
• IUPAC Name: dicesium;acetonitrile;(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;hydride;methyl 3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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]methylsulfanyl]propanoate;methyl 3-sulfanylpropanoate;oxido formate
• 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](CSCCC(=O)OC)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.COC(=O)CCS.O=CO[O-].[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C67H119N11O14S.C63H111N11O12.C4H8O2S.C2H3N.CH2O3.2Cs.H/c1-26-28-29-43(15)56(80)55-60(84)70-46(27-2)62(86)76(22)51(36-93-31-30-52(79)92-25)65(89)72(18)48(33-38(5)6)59(83)71-53(41(11)12)66(90)73(19)47(32-37(3)4)58(82)68-44(16)57(81)69-45(17)61(85)74(20)49(34-39(7)8)63(87)75(21)50(35-40(9)10)64(88)77(23)54(42(13)14)67(91)78(55)24;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;1-6-4(5)2-3-7;1-2-3;2-1-4-3;;;/h26,28,37-51,53-56,80H,27,29-36H2,1-25H3,(H,68,82)(H,69,81)(H,70,84)(H,71,83);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);7H,2-3H2,1H3;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/b2*28-26+;;;;;;/t43-,44-,45+,46-,47-,48+,49-,50-,51-,53-,54-,55-,56-;40-,41-,42+,44-,45-,46+,47-,48-,49-,50-,51-,52-;;;;;;/m11....../s1
• InChIKey: NFHXMPFVNDFNKC-GZAHYBIASA-M
• XLogP: 1.28
• TPSA: 683.35 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 34
• Rotatable Bonds: 38
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3038.52
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of dicesium;acetonitrile;(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;hydride;methyl 3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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]methylsulfanyl]propanoate;methyl 3-sulfanylpropanoate;oxido formate?

The IUPAC name of dicesium;acetonitrile;(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;hydride;methyl 3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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]methylsulfanyl]propanoate;methyl 3-sulfanylpropanoate;oxido formate (CID 159658983) is dicesium;acetonitrile;(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;hydride;methyl 3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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]methylsulfanyl]propanoate;methyl 3-sulfanylpropanoate;oxido formate.

What is the SMILES notation for dicesium;acetonitrile;(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;hydride;methyl 3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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]methylsulfanyl]propanoate;methyl 3-sulfanylpropanoate;oxido formate?

The canonical SMILES for dicesium;acetonitrile;(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;hydride;methyl 3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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]methylsulfanyl]propanoate;methyl 3-sulfanylpropanoate;oxido formate 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](CSCCC(=O)OC)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.COC(=O)CCS.O=CO[O-].[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;acetonitrile;(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;hydride;methyl 3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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]methylsulfanyl]propanoate;methyl 3-sulfanylpropanoate;oxido formate?

The InChIKey is NFHXMPFVNDFNKC-GZAHYBIASA-M. The full InChI is InChI=1S/C67H119N11O14S.C63H111N11O12.C4H8O2S.C2H3N.CH2O3.2Cs.H/c1-26-28-29-43(15)56(80)55-60(84)70-46(27-2)62(86)76(22)51(36-93-31-30-52(79)92-25)65(89)72(18)48(33-38(5)6)59(83)71-53(41(11)12)66(90)73(19)47(32-37(3)4)58(82)68-44(16)57(81)69-45(17)61(85)74(20)49(34-39(7)8)63(87)75(21)50(35-40(9)10)64(88)77(23)54(42(13)14)67(91)78(55)24;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;1-6-4(5)2-3-7;1-2-3;2-1-4-3;;;/h26,28,37-51,53-56,80H,27,29-36H2,1-25H3,(H,68,82)(H,69,81)(H,70,84)(H,71,83);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);7H,2-3H2,1H3;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/b2*28-26+;;;;;;/t43-,44-,45+,46-,47-,48+,49-,50-,51-,53-,54-,55-,56-;40-,41-,42+,44-,45-,46+,47-,48-,49-,50-,51-,52-;;;;;;/m11....../s1.

What are the key properties of dicesium;acetonitrile;(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;hydride;methyl 3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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]methylsulfanyl]propanoate;methyl 3-sulfanylpropanoate;oxido formate?

dicesium;acetonitrile;(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;hydride;methyl 3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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]methylsulfanyl]propanoate;methyl 3-sulfanylpropanoate;oxido formate has a molecular weight of 3038.52 g/mol, XLogP of 1.28, 38 rotatable bonds, 11 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;acetonitrile;(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;hydride;methyl 3-[[(2S,5S,8R,11R,14R,17S,20R,23R,26R,29R,32R)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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]methylsulfanyl]propanoate;methyl 3-sulfanylpropanoate;oxido formate is sourced from PubChem (CID 159658983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).