(3S,6S,9S,17S,20S,23S,26S,29S,32S)-6-benzyl-9,29-dimethyl-26-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-20-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,17-bis(2-methylpropyl)-23-propan-2-yl-1,4,7,10,15,18,21,24,27,30-decazabicyclo[30.3.0]pentatriacontane-2,5,8,11,16,19,22,25,28,31-decone

C62H96N10O12 — CID 134958891

IUPAC(3S,6S,9S,17S,20S,23S,26S,29S,32S)-6-benzyl-9,29-dimethyl-26-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-20-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,17-bis(2-methylpropyl)-23-propan-2-yl-1,4,7,10,15,18,21,24,27,30-decazabicyclo[30.3.0]pentatriacontane-2,5,8,11,16,19,22,25,28,31-decone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)CCCNC1=O
InChIInChI=1S/C62H96N10O12/c1-35(2)31-44-54(76)63-29-19-24-49(73)64-38(7)52(74)66-45(33-41-21-17-16-18-22-41)56(78)69-47(32-36(3)4)60(82)72-30-20-23-48(72)57(79)65-39(8)53(75)71-51(40(9)83-61(10,11)12)59(81)70-50(37(5)6)58(80)68-46(55(77)67-44)34-42-25-27-43(28-26-42)84-62(13,14)15/h16-18,21-22,25-28,35-40,44-48,50-51H,19-20,23-24,29-34H2,1-15H3,(H,63,76)(H,64,73)(H,65,79)(H,66,74)(H,67,77)(H,68,80)(H,69,78)(H,70,81)(H,71,75)/t38-,39-,40+,44-,45-,46-,47-,48-,50-,51-/m0/s1
InChIKeyBWRAHESAGGNNIB-CPQFZTSSSA-N
MW1173.51 g/mol
LogP3.42
Rot. Bonds12

About (3S,6S,9S,17S,20S,23S,26S,29S,32S)-6-benzyl-9,29-dimethyl-26-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-20-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,17-bis(2-methylpropyl)-23-propan-2-yl-1,4,7,10,15,18,21,24,27,30-decazabicyclo[30.3.0]pentatriacontane-2,5,8,11,16,19,22,25,28,31-decone

(3S,6S,9S,17S,20S,23S,26S,29S,32S)-6-benzyl-9,29-dimethyl-26-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-20-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,17-bis(2-methylpropyl)-23-propan-2-yl-1,4,7,10,15,18,21,24,27,30-decazabicyclo[30.3.0]pentatriacontane-2,5,8,11,16,19,22,25,28,31-decone (PubChem CID 134958891) has the molecular formula C62H96N10O12 and a molecular weight of 1173.51 g/mol. Its IUPAC name is (3S,6S,9S,17S,20S,23S,26S,29S,32S)-6-benzyl-9,29-dimethyl-26-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-20-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,17-bis(2-methylpropyl)-23-propan-2-yl-1,4,7,10,15,18,21,24,27,30-decazabicyclo[30.3.0]pentatriacontane-2,5,8,11,16,19,22,25,28,31-decone.

Molecular Properties

Compound Name(3S,6S,9S,17S,20S,23S,26S,29S,32S)-6-benzyl-9,29-dimethyl-26-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-20-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,17-bis(2-methylpropyl)-23-propan-2-yl-1,4,7,10,15,18,21,24,27,30-decazabicyclo[30.3.0]pentatriacontane-2,5,8,11,16,19,22,25,28,31-decone
PubChem CID134958891
Molecular FormulaC62H96N10O12
Molecular Weight1173.51 g/mol
Exact Mass1172.72
IUPAC Name(3S,6S,9S,17S,20S,23S,26S,29S,32S)-6-benzyl-9,29-dimethyl-26-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-20-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,17-bis(2-methylpropyl)-23-propan-2-yl-1,4,7,10,15,18,21,24,27,30-decazabicyclo[30.3.0]pentatriacontane-2,5,8,11,16,19,22,25,28,31-decone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)CCCNC1=O
InChIInChI=1S/C62H96N10O12/c1-35(2)31-44-54(76)63-29-19-24-49(73)64-38(7)52(74)66-45(33-41-21-17-16-18-22-41)56(78)69-47(32-36(3)4)60(82)72-30-20-23-48(72)57(79)65-39(8)53(75)71-51(40(9)83-61(10,11)12)59(81)70-50(37(5)6)58(80)68-46(55(77)67-44)34-42-25-27-43(28-26-42)84-62(13,14)15/h16-18,21-22,25-28,35-40,44-48,50-51H,19-20,23-24,29-34H2,1-15H3,(H,63,76)(H,64,73)(H,65,79)(H,66,74)(H,67,77)(H,68,80)(H,69,78)(H,70,81)(H,71,75)/t38-,39-,40+,44-,45-,46-,47-,48-,50-,51-/m0/s1
InChIKeyBWRAHESAGGNNIB-CPQFZTSSSA-N
XLogP3.42
TPSA300.67 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.51
LogP ≤ 53.42
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze (3S,6S,9S,17S,20S,23S,26S,29S,32S)-6-benzyl-9,29-dimethyl-26-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-20-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,17-bis(2-methylpropyl)-23-propan-2-yl-1,4,7,10,15,18,21,24,27,30-decazabicyclo[30.3.0]pentatriacontane-2,5,8,11,16,19,22,25,28,31-decone with MolForge

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Related Compounds

(3S,6S,9S,12S)-12-benzyl-9,10-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propan-2-yl-1,4,7,10,13-pentazacycloheptadecane-2,5,8,11,14-pentone
CID 134957975
(3S,6S,9S,12S)-3-benzyl-9-methyl-6-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 102296404
(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
(6S,9S,15S,18S,21S,24S)-6-benzyl-15-(1H-indol-3-ylmethyl)-21-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone
CID 11366437
(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-9,27-bis[3-(methylamino)propyl]-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 10820218
(3S,6R,9S,12S,15S,21S)-3,9-dibenzyl-12-(hydroxymethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 163101415
2-[21-benzyl-15-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-6,18-di(propan-2-yl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide
CID 10417701
(2S,5R,8R)-2,14-dibenzyl-5-methyl-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135096211
(3R,6S,9S,12R,15S)-9-(3-aminopropyl)-3-benzyl-6-(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
CID 10555082
(3R,6S,9S,12S,15S,18S,24R,27S,30S,33S,36S,39S,42S)-12,33-bis(3-aminopropyl)-3,24-dibenzyl-6,9,27,30,36-pentakis(2-methylpropyl)-15,39-di(propan-2-yl)-1,4,7,10,13,16,22,25,28,31,34,37,40-tridecazatricyclo[40.3.0.018,22]pentatetracontane-2,5,8,11,14,17,23,26,29,32,35,38,41-tridecone
CID 10351561
(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
2-[(3S,6S,9S,12S,15S,18S,21S)-6-benzyl-9-(hydroxymethyl)-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]acetamide
CID 101289731

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,17S,20S,23S,26S,29S,32S)-6-benzyl-9,29-dimethyl-26-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-20-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,17-bis(2-methylpropyl)-23-propan-2-yl-1,4,7,10,15,18,21,24,27,30-decazabicyclo[30.3.0]pentatriacontane-2,5,8,11,16,19,22,25,28,31-decone?
The IUPAC name of (3S,6S,9S,17S,20S,23S,26S,29S,32S)-6-benzyl-9,29-dimethyl-26-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-20-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,17-bis(2-methylpropyl)-23-propan-2-yl-1,4,7,10,15,18,21,24,27,30-decazabicyclo[30.3.0]pentatriacontane-2,5,8,11,16,19,22,25,28,31-decone (CID 134958891) is (3S,6S,9S,17S,20S,23S,26S,29S,32S)-6-benzyl-9,29-dimethyl-26-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-20-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,17-bis(2-methylpropyl)-23-propan-2-yl-1,4,7,10,15,18,21,24,27,30-decazabicyclo[30.3.0]pentatriacontane-2,5,8,11,16,19,22,25,28,31-decone.
What is the SMILES notation for (3S,6S,9S,17S,20S,23S,26S,29S,32S)-6-benzyl-9,29-dimethyl-26-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-20-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,17-bis(2-methylpropyl)-23-propan-2-yl-1,4,7,10,15,18,21,24,27,30-decazabicyclo[30.3.0]pentatriacontane-2,5,8,11,16,19,22,25,28,31-decone?
The canonical SMILES for (3S,6S,9S,17S,20S,23S,26S,29S,32S)-6-benzyl-9,29-dimethyl-26-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-20-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,17-bis(2-methylpropyl)-23-propan-2-yl-1,4,7,10,15,18,21,24,27,30-decazabicyclo[30.3.0]pentatriacontane-2,5,8,11,16,19,22,25,28,31-decone is CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)CCCNC1=O.
What is the InChIKey of (3S,6S,9S,17S,20S,23S,26S,29S,32S)-6-benzyl-9,29-dimethyl-26-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-20-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,17-bis(2-methylpropyl)-23-propan-2-yl-1,4,7,10,15,18,21,24,27,30-decazabicyclo[30.3.0]pentatriacontane-2,5,8,11,16,19,22,25,28,31-decone?
The InChIKey is BWRAHESAGGNNIB-CPQFZTSSSA-N. The full InChI is InChI=1S/C62H96N10O12/c1-35(2)31-44-54(76)63-29-19-24-49(73)64-38(7)52(74)66-45(33-41-21-17-16-18-22-41)56(78)69-47(32-36(3)4)60(82)72-30-20-23-48(72)57(79)65-39(8)53(75)71-51(40(9)83-61(10,11)12)59(81)70-50(37(5)6)58(80)68-46(55(77)67-44)34-42-25-27-43(28-26-42)84-62(13,14)15/h16-18,21-22,25-28,35-40,44-48,50-51H,19-20,23-24,29-34H2,1-15H3,(H,63,76)(H,64,73)(H,65,79)(H,66,74)(H,67,77)(H,68,80)(H,69,78)(H,70,81)(H,71,75)/t38-,39-,40+,44-,45-,46-,47-,48-,50-,51-/m0/s1.
What are the key properties of (3S,6S,9S,17S,20S,23S,26S,29S,32S)-6-benzyl-9,29-dimethyl-26-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-20-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,17-bis(2-methylpropyl)-23-propan-2-yl-1,4,7,10,15,18,21,24,27,30-decazabicyclo[30.3.0]pentatriacontane-2,5,8,11,16,19,22,25,28,31-decone?
(3S,6S,9S,17S,20S,23S,26S,29S,32S)-6-benzyl-9,29-dimethyl-26-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-20-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,17-bis(2-methylpropyl)-23-propan-2-yl-1,4,7,10,15,18,21,24,27,30-decazabicyclo[30.3.0]pentatriacontane-2,5,8,11,16,19,22,25,28,31-decone has a molecular weight of 1173.51 g/mol, XLogP of 3.42, 12 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,17S,20S,23S,26S,29S,32S)-6-benzyl-9,29-dimethyl-26-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-20-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,17-bis(2-methylpropyl)-23-propan-2-yl-1,4,7,10,15,18,21,24,27,30-decazabicyclo[30.3.0]pentatriacontane-2,5,8,11,16,19,22,25,28,31-decone is sourced from PubChem (CID 134958891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).