(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(3-aminopropylsulfanylmethyl)-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-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)-27-[3-[bis(2-methylpropyl)amino]propylsulfanylmethyl]-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-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;methane;2-methylpropanal;sulfane

C145H272N24O27S4 — CID 159209198

IUPAC(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(3-aminopropylsulfanylmethyl)-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-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)-27-[3-[bis(2-methylpropyl)amino]propylsulfanylmethyl]-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-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;methane;2-methylpropanal;sulfane
SMILESC.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(C)C)CC(C)C)C(=O)N(C)[C@@H](CC(C)(C)O)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/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](CSCCCN)C(=O)N(C)[C@@H](CC(C)(C)O)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.CC(C)C=O.S.S
InChIInChI=1S/C74H136N12O13S.C66H120N12O13S.C4H8O.CH4.2H2S/c1-29-31-33-50(17)62(87)61-66(91)77-53(30-2)68(93)83(26)58(42-100-35-32-34-86(40-46(9)10)41-47(11)12)71(96)82(25)57(39-74(20,21)99)65(90)78-59(48(13)14)72(97)79(22)54(36-43(3)4)64(89)75-51(18)63(88)76-52(19)67(92)80(23)55(37-44(5)6)69(94)81(24)56(38-45(7)8)70(95)84(27)60(49(15)16)73(98)85(61)28;1-25-27-29-42(13)54(79)53-58(83)70-45(26-2)60(85)76(22)50(36-92-31-28-30-67)63(88)75(21)49(35-66(16,17)91)57(82)71-51(40(9)10)64(89)72(18)46(32-37(3)4)56(81)68-43(14)55(80)69-44(15)59(84)73(19)47(33-38(5)6)61(86)74(20)48(34-39(7)8)62(87)77(23)52(41(11)12)65(90)78(53)24;1-4(2)3-5;;;/h29,31,43-62,87,99H,30,32-42H2,1-28H3,(H,75,89)(H,76,88)(H,77,91)(H,78,90);25,27,37-54,79,91H,26,28-36,67H2,1-24H3,(H,68,81)(H,69,80)(H,70,83)(H,71,82);3-4H,1-2H3;1H4;2*1H2/b31-29+;27-25+;;;;/t50-,51+,52-,53+,54+,55+,56+,57+,58-,59+,60+,61+,62-;42-,43+,44-,45+,46+,47+,48+,49+,50-,51+,52+,53+,54-;;;;/m11..../s1
InChIKeyKQGVBMPEQJSMOZ-FGTOCGFUSA-N
MW2912.18 g/mol
LogP10.03
Rot. Bonds46

About (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(3-aminopropylsulfanylmethyl)-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-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)-27-[3-[bis(2-methylpropyl)amino]propylsulfanylmethyl]-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-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;methane;2-methylpropanal;sulfane

(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(3-aminopropylsulfanylmethyl)-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-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)-27-[3-[bis(2-methylpropyl)amino]propylsulfanylmethyl]-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-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;methane;2-methylpropanal;sulfane (PubChem CID 159209198) has the molecular formula C145H272N24O27S4 and a molecular weight of 2912.18 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(3-aminopropylsulfanylmethyl)-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-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)-27-[3-[bis(2-methylpropyl)amino]propylsulfanylmethyl]-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-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;methane;2-methylpropanal;sulfane.

Molecular Properties

Compound Name(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(3-aminopropylsulfanylmethyl)-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-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)-27-[3-[bis(2-methylpropyl)amino]propylsulfanylmethyl]-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-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;methane;2-methylpropanal;sulfane
PubChem CID159209198
Molecular FormulaC145H272N24O27S4
Molecular Weight2912.18 g/mol
Exact Mass2909.95
IUPAC Name(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(3-aminopropylsulfanylmethyl)-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-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)-27-[3-[bis(2-methylpropyl)amino]propylsulfanylmethyl]-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-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;methane;2-methylpropanal;sulfane
SMILESC.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(C)C)CC(C)C)C(=O)N(C)[C@@H](CC(C)(C)O)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/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](CSCCCN)C(=O)N(C)[C@@H](CC(C)(C)O)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.CC(C)C=O.S.S
InChIInChI=1S/C74H136N12O13S.C66H120N12O13S.C4H8O.CH4.2H2S/c1-29-31-33-50(17)62(87)61-66(91)77-53(30-2)68(93)83(26)58(42-100-35-32-34-86(40-46(9)10)41-47(11)12)71(96)82(25)57(39-74(20,21)99)65(90)78-59(48(13)14)72(97)79(22)54(36-43(3)4)64(89)75-51(18)63(88)76-52(19)67(92)80(23)55(37-44(5)6)69(94)81(24)56(38-45(7)8)70(95)84(27)60(49(15)16)73(98)85(61)28;1-25-27-29-42(13)54(79)53-58(83)70-45(26-2)60(85)76(22)50(36-92-31-28-30-67)63(88)75(21)49(35-66(16,17)91)57(82)71-51(40(9)10)64(89)72(18)46(32-37(3)4)56(81)68-43(14)55(80)69-44(15)59(84)73(19)47(33-38(5)6)61(86)74(20)48(34-39(7)8)62(87)77(23)52(41(11)12)65(90)78(53)24;1-4(2)3-5;;;/h29,31,43-62,87,99H,30,32-42H2,1-28H3,(H,75,89)(H,76,88)(H,77,91)(H,78,90);25,27,37-54,79,91H,26,28-36,67H2,1-24H3,(H,68,81)(H,69,80)(H,70,83)(H,71,82);3-4H,1-2H3;1H4;2*1H2/b31-29+;27-25+;;;;/t50-,51+,52-,53+,54+,55+,56+,57+,58-,59+,60+,61+,62-;42-,43+,44-,45+,46+,47+,48+,49+,50-,51+,52+,53+,54-;;;;/m11..../s1
InChIKeyKQGVBMPEQJSMOZ-FGTOCGFUSA-N
XLogP10.03
TPSA644.39 Ų
H-Bond Donors13
H-Bond Acceptors31
Rotatable Bonds46
Heavy Atoms200
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002912.18
LogP ≤ 510.03
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1031

Analyze (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(3-aminopropylsulfanylmethyl)-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-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)-27-[3-[bis(2-methylpropyl)amino]propylsulfanylmethyl]-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-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;methane;2-methylpropanal;sulfane with MolForge

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Related Compounds

(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[4-[bis(2-methylpropyl)amino]butylsulfanylmethyl]-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-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 140613640
(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(3-aminopropylsulfanylmethyl)-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-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-6,9,18-tris(2-methylpropyl)-27-[3-(2-methylpropylamino)propylsulfanylmethyl]-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;methane;2-methylpropanal;sulfane
CID 160772903
(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[3-[2-(diethylamino)ethylsulfanyl]propylsulfanylmethyl]-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-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 140700641
(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(4-aminobutylsulfanylmethyl)-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-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-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-27-[4-(propan-2-ylamino)butylsulfanylmethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane
CID 159985811
(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[3-[2,2-dimethylpropyl(methyl)amino]propylsulfanylmethyl]-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-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 140862937
(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)-27-[[(4R)-4-hydroxypentyl]sulfanylmethyl]-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
CID 140700622
(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[2-[2,2-dimethylpropyl(ethyl)amino]ethylsulfanylmethyl]-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-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 140613629
(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[4-(2,2-dimethylpropylamino)butylsulfanylmethyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-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
CID 123640287
methyl 5-[[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-5-(2-hydroxy-2-methylpropyl)-1,4,10,14,17,19,22,25,28-nonamethyl-11,20,23-tris(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]pentanoate
CID 140700643
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-[2-(dimethylamino)ethylsulfanyl]-30-ethyl-33-[(E)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-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
CID 11768439
methyl 3-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-5-(2-hydroxy-2-methylpropyl)-1,4,10,14,17,19,22,25,28-nonamethyl-11,20,23-tris(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
CID 140613718
(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-27-[2-[4-(2-methylpropyl)piperazin-1-yl]ethylsulfanylmethyl]-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 123216700

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(3-aminopropylsulfanylmethyl)-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-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)-27-[3-[bis(2-methylpropyl)amino]propylsulfanylmethyl]-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-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;methane;2-methylpropanal;sulfane?
The IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(3-aminopropylsulfanylmethyl)-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-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)-27-[3-[bis(2-methylpropyl)amino]propylsulfanylmethyl]-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-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;methane;2-methylpropanal;sulfane (CID 159209198) is (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(3-aminopropylsulfanylmethyl)-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-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)-27-[3-[bis(2-methylpropyl)amino]propylsulfanylmethyl]-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-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;methane;2-methylpropanal;sulfane.
What is the SMILES notation for (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(3-aminopropylsulfanylmethyl)-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-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)-27-[3-[bis(2-methylpropyl)amino]propylsulfanylmethyl]-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-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;methane;2-methylpropanal;sulfane?
The canonical SMILES for (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(3-aminopropylsulfanylmethyl)-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-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)-27-[3-[bis(2-methylpropyl)amino]propylsulfanylmethyl]-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-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;methane;2-methylpropanal;sulfane is C.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(C)C)CC(C)C)C(=O)N(C)[C@@H](CC(C)(C)O)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/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](CSCCCN)C(=O)N(C)[C@@H](CC(C)(C)O)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.CC(C)C=O.S.S.
What is the InChIKey of (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(3-aminopropylsulfanylmethyl)-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-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)-27-[3-[bis(2-methylpropyl)amino]propylsulfanylmethyl]-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-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;methane;2-methylpropanal;sulfane?
The InChIKey is KQGVBMPEQJSMOZ-FGTOCGFUSA-N. The full InChI is InChI=1S/C74H136N12O13S.C66H120N12O13S.C4H8O.CH4.2H2S/c1-29-31-33-50(17)62(87)61-66(91)77-53(30-2)68(93)83(26)58(42-100-35-32-34-86(40-46(9)10)41-47(11)12)71(96)82(25)57(39-74(20,21)99)65(90)78-59(48(13)14)72(97)79(22)54(36-43(3)4)64(89)75-51(18)63(88)76-52(19)67(92)80(23)55(37-44(5)6)69(94)81(24)56(38-45(7)8)70(95)84(27)60(49(15)16)73(98)85(61)28;1-25-27-29-42(13)54(79)53-58(83)70-45(26-2)60(85)76(22)50(36-92-31-28-30-67)63(88)75(21)49(35-66(16,17)91)57(82)71-51(40(9)10)64(89)72(18)46(32-37(3)4)56(81)68-43(14)55(80)69-44(15)59(84)73(19)47(33-38(5)6)61(86)74(20)48(34-39(7)8)62(87)77(23)52(41(11)12)65(90)78(53)24;1-4(2)3-5;;;/h29,31,43-62,87,99H,30,32-42H2,1-28H3,(H,75,89)(H,76,88)(H,77,91)(H,78,90);25,27,37-54,79,91H,26,28-36,67H2,1-24H3,(H,68,81)(H,69,80)(H,70,83)(H,71,82);3-4H,1-2H3;1H4;2*1H2/b31-29+;27-25+;;;;/t50-,51+,52-,53+,54+,55+,56+,57+,58-,59+,60+,61+,62-;42-,43+,44-,45+,46+,47+,48+,49+,50-,51+,52+,53+,54-;;;;/m11..../s1.
What are the key properties of (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(3-aminopropylsulfanylmethyl)-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-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)-27-[3-[bis(2-methylpropyl)amino]propylsulfanylmethyl]-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-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;methane;2-methylpropanal;sulfane?
(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(3-aminopropylsulfanylmethyl)-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-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)-27-[3-[bis(2-methylpropyl)amino]propylsulfanylmethyl]-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-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;methane;2-methylpropanal;sulfane has a molecular weight of 2912.18 g/mol, XLogP of 10.03, 46 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(3-aminopropylsulfanylmethyl)-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-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)-27-[3-[bis(2-methylpropyl)amino]propylsulfanylmethyl]-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-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;methane;2-methylpropanal;sulfane is sourced from PubChem (CID 159209198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).