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;(3R,6R,9R,12S,15R,18R,21R,24S,27S,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-[(1-methylpiperidin-4-yl)sulfanylmethyl]-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;1-methylpiperidine-4-thiol;oxido formate

C141H253Cs2N25O27S2 — CID 157077588

IUPACdicesium;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;(3R,6R,9R,12S,15R,18R,21R,24S,27S,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-[(1-methylpiperidin-4-yl)sulfanylmethyl]-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;1-methylpiperidine-4-thiol;oxido formate
SMILESC/C=C/C[C@@H](C)[C@@H](O)[C@@H]1C(=O)N[C@H](CC)C(=O)N(C)[C@H](CSC2CCN(C)CC2)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.CN1CCC(S)CC1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C69H124N12O12S.C63H111N11O12.C6H13NS.C2H3N.CH2O3.2Cs.H/c1-26-28-29-45(15)58(82)57-62(86)72-49(27-2)64(88)79(23)54(38-94-48-30-32-74(18)33-31-48)67(91)75(19)51(35-40(5)6)61(85)73-55(43(11)12)68(92)76(20)50(34-39(3)4)60(84)70-46(16)59(83)71-47(17)63(87)77(21)52(36-41(7)8)65(89)78(22)53(37-42(9)10)66(90)80(24)56(44(13)14)69(93)81(57)25;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;1-7-4-2-6(8)3-5-7;1-2-3;2-1-4-3;;;/h26,28,39-58,82H,27,29-38H2,1-25H3,(H,70,84)(H,71,83)(H,72,86)(H,73,85);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);6,8H,2-5H2,1H3;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/b2*28-26+;;;;;;/t45-,46-,47+,49-,50-,51+,52-,53-,54-,55-,56-,57-,58-;40-,41-,42+,44-,45-,46+,47-,48-,49-,50-,51-,52-;;;;;;/m11....../s1
InChIKeyMHRBFXZYCMPRMY-HYQRLSTBSA-M
MW3060.67 g/mol
LogP2.34
Rot. Bonds34

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;(3R,6R,9R,12S,15R,18R,21R,24S,27S,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-[(1-methylpiperidin-4-yl)sulfanylmethyl]-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;1-methylpiperidine-4-thiol;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;(3R,6R,9R,12S,15R,18R,21R,24S,27S,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-[(1-methylpiperidin-4-yl)sulfanylmethyl]-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;1-methylpiperidine-4-thiol;oxido formate (PubChem CID 157077588) has the molecular formula C141H253Cs2N25O27S2 and a molecular weight of 3060.67 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;(3R,6R,9R,12S,15R,18R,21R,24S,27S,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-[(1-methylpiperidin-4-yl)sulfanylmethyl]-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;1-methylpiperidine-4-thiol;oxido formate.

Molecular Properties

Compound Namedicesium;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;(3R,6R,9R,12S,15R,18R,21R,24S,27S,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-[(1-methylpiperidin-4-yl)sulfanylmethyl]-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;1-methylpiperidine-4-thiol;oxido formate
PubChem CID157077588
Molecular FormulaC141H253Cs2N25O27S2
Molecular Weight3060.67 g/mol
Exact Mass3058.67
IUPAC Namedicesium;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;(3R,6R,9R,12S,15R,18R,21R,24S,27S,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-[(1-methylpiperidin-4-yl)sulfanylmethyl]-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;1-methylpiperidine-4-thiol;oxido formate
SMILESC/C=C/C[C@@H](C)[C@@H](O)[C@@H]1C(=O)N[C@H](CC)C(=O)N(C)[C@H](CSC2CCN(C)CC2)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.CN1CCC(S)CC1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C69H124N12O12S.C63H111N11O12.C6H13NS.C2H3N.CH2O3.2Cs.H/c1-26-28-29-45(15)58(82)57-62(86)72-49(27-2)64(88)79(23)54(38-94-48-30-32-74(18)33-31-48)67(91)75(19)51(35-40(5)6)61(85)73-55(43(11)12)68(92)76(20)50(34-39(3)4)60(84)70-46(16)59(83)71-47(17)63(87)77(21)52(36-41(7)8)65(89)78(22)53(37-42(9)10)66(90)80(24)56(44(13)14)69(93)81(57)25;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;1-7-4-2-6(8)3-5-7;1-2-3;2-1-4-3;;;/h26,28,39-58,82H,27,29-38H2,1-25H3,(H,70,84)(H,71,83)(H,72,86)(H,73,85);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);6,8H,2-5H2,1H3;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/b2*28-26+;;;;;;/t45-,46-,47+,49-,50-,51+,52-,53-,54-,55-,56-,57-,58-;40-,41-,42+,44-,45-,46+,47-,48-,49-,50-,51-,52-;;;;;;/m11....../s1
InChIKeyMHRBFXZYCMPRMY-HYQRLSTBSA-M
XLogP2.34
TPSA637.23 Ų
H-Bond Donors11
H-Bond Acceptors32
Rotatable Bonds34
Heavy Atoms197
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003060.67
LogP ≤ 52.34
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1032

Analyze 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;(3R,6R,9R,12S,15R,18R,21R,24S,27S,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-[(1-methylpiperidin-4-yl)sulfanylmethyl]-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;1-methylpiperidine-4-thiol;oxido formate with MolForge

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Related Compounds

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
(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 157077589
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
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27,30-diethyl-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
CID 10124703
lithium;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-6,9,18-tris(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,27S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-27-[3-(4-methylpiperazin-1-yl)propylsulfanylmethyl]-6,9,18-tris(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;methanol;3-(4-methylpiperazin-1-yl)propane-1-thiol;hydroxide
CID 157403525
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-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)-27-methylsulfanyl-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 6479257
(3S,6S,9S,12R,15S,18S,21S,24S,30S)-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)-27-(sulfanylmethyl)-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 56960293
(3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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 56960588
methyl 2-[(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-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]acetate
CID 140613595
(3S,6S,9S,12S,15S,18S,21S,24S,30S)-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)-27-(2-oxo-2-phosphanylethyl)-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 88862789
3-(dimethylamino)propane-1-thiol;(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[3-(dimethylamino)propylsulfanylmethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-6,9,18-tris(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 159795401
(2R)-2-amino-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]propanoic acid
CID 161351883

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;(3R,6R,9R,12S,15R,18R,21R,24S,27S,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-[(1-methylpiperidin-4-yl)sulfanylmethyl]-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;1-methylpiperidine-4-thiol;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;(3R,6R,9R,12S,15R,18R,21R,24S,27S,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-[(1-methylpiperidin-4-yl)sulfanylmethyl]-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;1-methylpiperidine-4-thiol;oxido formate (CID 157077588) 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;(3R,6R,9R,12S,15R,18R,21R,24S,27S,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-[(1-methylpiperidin-4-yl)sulfanylmethyl]-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;1-methylpiperidine-4-thiol;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;(3R,6R,9R,12S,15R,18R,21R,24S,27S,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-[(1-methylpiperidin-4-yl)sulfanylmethyl]-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;1-methylpiperidine-4-thiol;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;(3R,6R,9R,12S,15R,18R,21R,24S,27S,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-[(1-methylpiperidin-4-yl)sulfanylmethyl]-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;1-methylpiperidine-4-thiol;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](CSC2CCN(C)CC2)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.CN1CCC(S)CC1.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;(3R,6R,9R,12S,15R,18R,21R,24S,27S,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-[(1-methylpiperidin-4-yl)sulfanylmethyl]-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;1-methylpiperidine-4-thiol;oxido formate?
The InChIKey is MHRBFXZYCMPRMY-HYQRLSTBSA-M. The full InChI is InChI=1S/C69H124N12O12S.C63H111N11O12.C6H13NS.C2H3N.CH2O3.2Cs.H/c1-26-28-29-45(15)58(82)57-62(86)72-49(27-2)64(88)79(23)54(38-94-48-30-32-74(18)33-31-48)67(91)75(19)51(35-40(5)6)61(85)73-55(43(11)12)68(92)76(20)50(34-39(3)4)60(84)70-46(16)59(83)71-47(17)63(87)77(21)52(36-41(7)8)65(89)78(22)53(37-42(9)10)66(90)80(24)56(44(13)14)69(93)81(57)25;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;1-7-4-2-6(8)3-5-7;1-2-3;2-1-4-3;;;/h26,28,39-58,82H,27,29-38H2,1-25H3,(H,70,84)(H,71,83)(H,72,86)(H,73,85);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);6,8H,2-5H2,1H3;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/b2*28-26+;;;;;;/t45-,46-,47+,49-,50-,51+,52-,53-,54-,55-,56-,57-,58-;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;(3R,6R,9R,12S,15R,18R,21R,24S,27S,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-[(1-methylpiperidin-4-yl)sulfanylmethyl]-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;1-methylpiperidine-4-thiol;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;(3R,6R,9R,12S,15R,18R,21R,24S,27S,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-[(1-methylpiperidin-4-yl)sulfanylmethyl]-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;1-methylpiperidine-4-thiol;oxido formate has a molecular weight of 3060.67 g/mol, XLogP of 2.34, 34 rotatable bonds, 11 hydrogen bond donors, and 32 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;(3R,6R,9R,12S,15R,18R,21R,24S,27S,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-[(1-methylpiperidin-4-yl)sulfanylmethyl]-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;1-methylpiperidine-4-thiol;oxido formate is sourced from PubChem (CID 157077588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).