(3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-31-(cyclohexylmethyl)-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-13-ethyl-6,7,21,24,25-pentamethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone

C172H274N24O32 — CID 163557034

IUPAC(3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-31-(cyclohexylmethyl)-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-13-ethyl-6,7,21,24,25-pentamethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
SMILESCCN1CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(CC2CCCCC2)CC(=O)C[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)C[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C1=O.CCN1CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(CC2CCOCC2)CC(=O)C[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)C[C@@H](C)C(=O)N2CCC[C@@H]2C1=O.CCN1CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(CC2CCOCC2)CC(=O)C[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)C[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C1=O
InChIInChI=1S/C60H94N8O10.C59H92N8O11.C53H88N8O11/c1-12-65-37-53(71)61-48(30-39(4)5)57(75)64(11)42(9)54(72)62-49(31-40(6)7)58(76)68-28-20-26-51(68)60(78)66(35-44-23-17-14-18-24-44)36-47(69)33-45(29-38(2)3)55(73)63(10)41(8)52(70)34-46(32-43-21-15-13-16-22-43)56(74)67-27-19-25-50(67)59(65)77;1-12-64-36-52(70)60-47(29-38(4)5)56(74)63(11)41(9)53(71)61-48(30-39(6)7)57(75)67-25-17-21-50(67)59(77)65(34-43-22-26-78-27-23-43)35-46(68)32-44(28-37(2)3)54(72)62(10)40(8)51(69)33-45(31-42-18-14-13-15-19-42)55(73)66-24-16-20-49(66)58(64)76;1-13-58-31-46(64)54-41(25-33(4)5)50(68)57(12)37(10)47(65)55-42(26-34(6)7)51(69)61-21-15-17-44(61)53(71)59(29-38-18-22-72-23-19-38)30-40(62)28-39(24-32(2)3)49(67)56(11)36(9)45(63)27-35(8)48(66)60-20-14-16-43(60)52(58)70/h13,15-16,21-22,38-42,44-46,48-51H,12,14,17-20,23-37H2,1-11H3,(H,61,71)(H,62,72);13-15,18-19,37-41,43-45,47-50H,12,16-17,20-36H2,1-11H3,(H,60,70)(H,61,71);32-39,41-44H,13-31H2,1-12H3,(H,54,64)(H,55,65)/t41-,42-,45+,46+,48-,49-,50+,51+;40-,41-,44+,45+,47-,48-,49+,50+;35-,36+,37+,39-,41+,42+,43-,44-/m001/s1
InChIKeyFNYNVQXKRHQGQY-JSQYJOCDSA-N
MW3190.22 g/mol
LogP12.77
Rot. Bonds31

About (3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-31-(cyclohexylmethyl)-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-13-ethyl-6,7,21,24,25-pentamethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone

(3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-31-(cyclohexylmethyl)-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-13-ethyl-6,7,21,24,25-pentamethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone (PubChem CID 163557034) has the molecular formula C172H274N24O32 and a molecular weight of 3190.22 g/mol. Its IUPAC name is (3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-31-(cyclohexylmethyl)-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-13-ethyl-6,7,21,24,25-pentamethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone.

Molecular Properties

Compound Name(3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-31-(cyclohexylmethyl)-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-13-ethyl-6,7,21,24,25-pentamethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
PubChem CID163557034
Molecular FormulaC172H274N24O32
Molecular Weight3190.22 g/mol
Exact Mass3188.06
IUPAC Name(3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-31-(cyclohexylmethyl)-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-13-ethyl-6,7,21,24,25-pentamethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
SMILESCCN1CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(CC2CCCCC2)CC(=O)C[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)C[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C1=O.CCN1CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(CC2CCOCC2)CC(=O)C[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)C[C@@H](C)C(=O)N2CCC[C@@H]2C1=O.CCN1CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(CC2CCOCC2)CC(=O)C[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)C[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C1=O
InChIInChI=1S/C60H94N8O10.C59H92N8O11.C53H88N8O11/c1-12-65-37-53(71)61-48(30-39(4)5)57(75)64(11)42(9)54(72)62-49(31-40(6)7)58(76)68-28-20-26-51(68)60(78)66(35-44-23-17-14-18-24-44)36-47(69)33-45(29-38(2)3)55(73)63(10)41(8)52(70)34-46(32-43-21-15-13-16-22-43)56(74)67-27-19-25-50(67)59(65)77;1-12-64-36-52(70)60-47(29-38(4)5)56(74)63(11)41(9)53(71)61-48(30-39(6)7)57(75)67-25-17-21-50(67)59(77)65(34-43-22-26-78-27-23-43)35-46(68)32-44(28-37(2)3)54(72)62(10)40(8)51(69)33-45(31-42-18-14-13-15-19-42)55(73)66-24-16-20-49(66)58(64)76;1-13-58-31-46(64)54-41(25-33(4)5)50(68)57(12)37(10)47(65)55-42(26-34(6)7)51(69)61-21-15-17-44(61)53(71)59(29-38-18-22-72-23-19-38)30-40(62)28-39(24-32(2)3)49(67)56(11)36(9)45(63)27-35(8)48(66)60-20-14-16-43(60)52(58)70/h13,15-16,21-22,38-42,44-46,48-51H,12,14,17-20,23-37H2,1-11H3,(H,61,71)(H,62,72);13-15,18-19,37-41,43-45,47-50H,12,16-17,20-36H2,1-11H3,(H,60,70)(H,61,71);32-39,41-44H,13-31H2,1-12H3,(H,54,64)(H,55,65)/t41-,42-,45+,46+,48-,49-,50+,51+;40-,41-,44+,45+,47-,48-,49+,50+;35-,36+,37+,39-,41+,42+,43-,44-/m001/s1
InChIKeyFNYNVQXKRHQGQY-JSQYJOCDSA-N
XLogP12.77
TPSA661.06 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds31
Heavy Atoms228
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003190.22
LogP ≤ 512.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Analyze (3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-31-(cyclohexylmethyl)-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-13-ethyl-6,7,21,24,25-pentamethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone with MolForge

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Related Compounds

(3S,6S,15R,21S,24S,27S,33R)-31-ethyl-3,6,7,24,25-pentamethyl-9,21,27-tris(2-methylpropyl)-13-(oxan-4-ylmethyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
CID 166930116
(3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 25058996
(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-27-(3-aminopropyl)-3,21-dibenzyl-9,10-dimethyl-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
CID 72700968
(3S,9S,12S,15S,18S,21S,24S)-12,21-dibenzyl-15,18-bis(hydroxymethyl)-9-(2-methylpropyl)-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosane-2,8,11,14,17,20,23-heptone
CID 163103614
(3S,6S,9S,12S,15R,21S,24S,27S,30S,33R)-9-[(1R)-1-hydroxyethyl]-6,7,12,13,24,25,30,31-octamethyl-3,21,27-tris(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
CID 171350798
(3S,6R,9S,12S,15S)-12-benzyl-6-butan-2-yl-13-methyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
CID 71591638
(3S,6S,9S,12S,15S,18S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 10240433
(3S,9R,15S,18S,21S,30S,33S,36S,39S,45S,48S)-21,39,45-tribenzyl-33,36-dibutyl-14-hydroxy-18,19,34,37-tetramethyl-3,15,30-tris(2-methylpropyl)-25-oxa-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-2,5,8,17,20,23,29,32,35,38,41,44,47-tridecone
CID 149042826
21-benzyl-24-butan-2-yl-3-(2-methylpropyl)-12-propan-2-yl-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone
CID 74959286
(3S,6S,9S,12S,18S,21S)-6,9,12-tribenzyl-10,15,15,19-tetramethyl-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 11480010
(3S,6S,9S)-3-benzyl-6,7-dimethyl-13-[(1-methylimidazol-2-yl)methyl]-9-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131906370
(3S,9S,12S,15S,18S)-15-benzyl-10,13-dimethyl-3-(2-methylpropyl)-9,12-di(propan-2-yl)-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 167335305

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-31-(cyclohexylmethyl)-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-13-ethyl-6,7,21,24,25-pentamethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone?
The IUPAC name of (3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-31-(cyclohexylmethyl)-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-13-ethyl-6,7,21,24,25-pentamethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone (CID 163557034) is (3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-31-(cyclohexylmethyl)-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-13-ethyl-6,7,21,24,25-pentamethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone.
What is the SMILES notation for (3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-31-(cyclohexylmethyl)-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-13-ethyl-6,7,21,24,25-pentamethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone?
The canonical SMILES for (3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-31-(cyclohexylmethyl)-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-13-ethyl-6,7,21,24,25-pentamethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone is CCN1CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(CC2CCCCC2)CC(=O)C[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)C[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C1=O.CCN1CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(CC2CCOCC2)CC(=O)C[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)C[C@@H](C)C(=O)N2CCC[C@@H]2C1=O.CCN1CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(CC2CCOCC2)CC(=O)C[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)C[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C1=O.
What is the InChIKey of (3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-31-(cyclohexylmethyl)-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-13-ethyl-6,7,21,24,25-pentamethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone?
The InChIKey is FNYNVQXKRHQGQY-JSQYJOCDSA-N. The full InChI is InChI=1S/C60H94N8O10.C59H92N8O11.C53H88N8O11/c1-12-65-37-53(71)61-48(30-39(4)5)57(75)64(11)42(9)54(72)62-49(31-40(6)7)58(76)68-28-20-26-51(68)60(78)66(35-44-23-17-14-18-24-44)36-47(69)33-45(29-38(2)3)55(73)63(10)41(8)52(70)34-46(32-43-21-15-13-16-22-43)56(74)67-27-19-25-50(67)59(65)77;1-12-64-36-52(70)60-47(29-38(4)5)56(74)63(11)41(9)53(71)61-48(30-39(6)7)57(75)67-25-17-21-50(67)59(77)65(34-43-22-26-78-27-23-43)35-46(68)32-44(28-37(2)3)54(72)62(10)40(8)51(69)33-45(31-42-18-14-13-15-19-42)55(73)66-24-16-20-49(66)58(64)76;1-13-58-31-46(64)54-41(25-33(4)5)50(68)57(12)37(10)47(65)55-42(26-34(6)7)51(69)61-21-15-17-44(61)53(71)59(29-38-18-22-72-23-19-38)30-40(62)28-39(24-32(2)3)49(67)56(11)36(9)45(63)27-35(8)48(66)60-20-14-16-43(60)52(58)70/h13,15-16,21-22,38-42,44-46,48-51H,12,14,17-20,23-37H2,1-11H3,(H,61,71)(H,62,72);13-15,18-19,37-41,43-45,47-50H,12,16-17,20-36H2,1-11H3,(H,60,70)(H,61,71);32-39,41-44H,13-31H2,1-12H3,(H,54,64)(H,55,65)/t41-,42-,45+,46+,48-,49-,50+,51+;40-,41-,44+,45+,47-,48-,49+,50+;35-,36+,37+,39-,41+,42+,43-,44-/m001/s1.
What are the key properties of (3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-31-(cyclohexylmethyl)-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-13-ethyl-6,7,21,24,25-pentamethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone?
(3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-31-(cyclohexylmethyl)-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-13-ethyl-6,7,21,24,25-pentamethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone has a molecular weight of 3190.22 g/mol, XLogP of 12.77, 31 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-31-(cyclohexylmethyl)-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-13-ethyl-6,7,21,24,25-pentamethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone is sourced from PubChem (CID 163557034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).