(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

C141H264N24O27S4 — CID 160772903

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)-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
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)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](CSCCCNCC(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.CC(C)C=O.S.S
InChIInChI=1S/C70H128N12O13S.C66H120N12O13S.C4H8O.CH4.2H2S/c1-27-29-31-46(15)58(83)57-62(87)74-49(28-2)64(89)80(24)54(39-96-33-30-32-71-38-43(9)10)67(92)79(23)53(37-70(18,19)95)61(86)75-55(44(11)12)68(93)76(20)50(34-40(3)4)60(85)72-47(16)59(84)73-48(17)63(88)77(21)51(35-41(5)6)65(90)78(22)52(36-42(7)8)66(91)81(25)56(45(13)14)69(94)82(57)26;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;;;/h27,29,40-58,71,83,95H,28,30-39H2,1-26H3,(H,72,85)(H,73,84)(H,74,87)(H,75,86);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/b29-27+;27-25+;;;;/t46-,47+,48-,49+,50+,51+,52+,53+,54-,55+,56+,57+,58-;42-,43+,44-,45+,46+,47+,48+,49+,50-,51+,52+,53+,54-;;;;/m11..../s1
InChIKeyRZOAXPGDYQQWHZ-QFIRWUEESA-N
MW2856.07 g/mol
LogP8.66
Rot. Bonds44

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)-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

(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 (PubChem CID 160772903) has the molecular formula C141H264N24O27S4 and a molecular weight of 2856.07 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)-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.

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)-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
PubChem CID160772903
Molecular FormulaC141H264N24O27S4
Molecular Weight2856.07 g/mol
Exact Mass2853.89
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)-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
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)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](CSCCCNCC(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.CC(C)C=O.S.S
InChIInChI=1S/C70H128N12O13S.C66H120N12O13S.C4H8O.CH4.2H2S/c1-27-29-31-46(15)58(83)57-62(87)74-49(28-2)64(89)80(24)54(39-96-33-30-32-71-38-43(9)10)67(92)79(23)53(37-70(18,19)95)61(86)75-55(44(11)12)68(93)76(20)50(34-40(3)4)60(85)72-47(16)59(84)73-48(17)63(88)77(21)51(35-41(5)6)65(90)78(22)52(36-42(7)8)66(91)81(25)56(45(13)14)69(94)82(57)26;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;;;/h27,29,40-58,71,83,95H,28,30-39H2,1-26H3,(H,72,85)(H,73,84)(H,74,87)(H,75,86);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/b29-27+;27-25+;;;;/t46-,47+,48-,49+,50+,51+,52+,53+,54-,55+,56+,57+,58-;42-,43+,44-,45+,46+,47+,48+,49+,50-,51+,52+,53+,54-;;;;/m11..../s1
InChIKeyRZOAXPGDYQQWHZ-QFIRWUEESA-N
XLogP8.66
TPSA653.18 Ų
H-Bond Donors14
H-Bond Acceptors31
Rotatable Bonds44
Heavy Atoms196
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002856.07
LogP ≤ 58.66
H-Bond Donors ≤ 514
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)-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 with MolForge

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Related Compounds

(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
(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-[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
(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
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
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)-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-[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-[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)-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)-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
(3R,6R,9R,12S,15R,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-6,9,18,24-tetrakis(2-methylpropyl)-27-(pentylsulfanylmethyl)-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 159608875

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)-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?
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)-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) 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)-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.
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)-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?
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)-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 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)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](CSCCCNCC(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.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)-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?
The InChIKey is RZOAXPGDYQQWHZ-QFIRWUEESA-N. The full InChI is InChI=1S/C70H128N12O13S.C66H120N12O13S.C4H8O.CH4.2H2S/c1-27-29-31-46(15)58(83)57-62(87)74-49(28-2)64(89)80(24)54(39-96-33-30-32-71-38-43(9)10)67(92)79(23)53(37-70(18,19)95)61(86)75-55(44(11)12)68(93)76(20)50(34-40(3)4)60(85)72-47(16)59(84)73-48(17)63(88)77(21)51(35-41(5)6)65(90)78(22)52(36-42(7)8)66(91)81(25)56(45(13)14)69(94)82(57)26;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;;;/h27,29,40-58,71,83,95H,28,30-39H2,1-26H3,(H,72,85)(H,73,84)(H,74,87)(H,75,86);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/b29-27+;27-25+;;;;/t46-,47+,48-,49+,50+,51+,52+,53+,54-,55+,56+,57+,58-;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)-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?
(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 has a molecular weight of 2856.07 g/mol, XLogP of 8.66, 44 rotatable bonds, 14 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)-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 is sourced from PubChem (CID 160772903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).