3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-15-[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide

C70H98N16O18 — CID 11332372

IUPAC3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-15-[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cn(CCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C70H98N16O18/c1-38(2)30-46-62(95)81-51(33-42-20-12-7-13-21-42)69(102)86-27-15-23-52(86)67(100)80-48(32-41-18-10-6-11-19-41)64(97)77-47(31-40-16-8-5-9-17-40)63(96)79-50(35-55(73)89)65(98)74-45(24-25-54(72)88)61(94)78-49(66(99)82-56(39(3)4)68(101)75-44(22-14-26-71)60(93)76-46)34-43-36-85(84-83-43)28-29-103-70-59(92)58(91)57(90)53(37-87)104-70/h5-13,16-21,36,38-39,44-53,56-59,70,87,90-92H,14-15,22-35,37,71H2,1-4H3,(H2,72,88)(H2,73,89)(H,74,98)(H,75,101)(H,76,93)(H,77,97)(H,78,94)(H,79,96)(H,80,100)(H,81,95)(H,82,99)/t44-,45-,46-,47+,48-,49-,50-,51+,52-,53+,56-,57-,58-,59+,70+/m0/s1
InChIKeyFYPPHPNCRYZJSO-GRIYFXAMSA-N
MW1451.65 g/mol
LogP-4.69
Rot. Bonds24

About 3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-15-[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide

3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-15-[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide (PubChem CID 11332372) has the molecular formula C70H98N16O18 and a molecular weight of 1451.65 g/mol. Its IUPAC name is 3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-15-[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide.

Molecular Properties

Compound Name3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-15-[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide
PubChem CID11332372
Molecular FormulaC70H98N16O18
Molecular Weight1451.65 g/mol
Exact Mass1450.72
IUPAC Name3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-15-[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cn(CCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C70H98N16O18/c1-38(2)30-46-62(95)81-51(33-42-20-12-7-13-21-42)69(102)86-27-15-23-52(86)67(100)80-48(32-41-18-10-6-11-19-41)64(97)77-47(31-40-16-8-5-9-17-40)63(96)79-50(35-55(73)89)65(98)74-45(24-25-54(72)88)61(94)78-49(66(99)82-56(39(3)4)68(101)75-44(22-14-26-71)60(93)76-46)34-43-36-85(84-83-43)28-29-103-70-59(92)58(91)57(90)53(37-87)104-70/h5-13,16-21,36,38-39,44-53,56-59,70,87,90-92H,14-15,22-35,37,71H2,1-4H3,(H2,72,88)(H2,73,89)(H,74,98)(H,75,101)(H,76,93)(H,77,97)(H,78,94)(H,79,96)(H,80,100)(H,81,95)(H,82,99)/t44-,45-,46-,47+,48-,49-,50-,51+,52-,53+,56-,57-,58-,59+,70+/m0/s1
InChIKeyFYPPHPNCRYZJSO-GRIYFXAMSA-N
XLogP-4.69
TPSA524.50 Ų
H-Bond Donors16
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001451.65
LogP ≤ 5-4.69
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1022

Analyze 3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-15-[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide with MolForge

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Related Compounds

3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24-dibenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-27-[[1-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide
CID 11412306
3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24-dibenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-27-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide
CID 11389296
N-[2-[2-[[2-[18-(3-amino-3-oxopropyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]acetyl]amino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide
CID 177399846
3-[21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24-dibenzyl-15-(1H-indol-3-ylmethyl)-6,27-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide
CID 85255232
(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
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
(3R,6S,9S,12S,15R,18S,24R,27S,30S,33S,36R,39S)-15,36-bis(4-aminobutyl)-9,30-bis(3-aminopropyl)-3,24-dibenzyl-6,27-bis(2-methylpropyl)-12,33-di(propan-2-yl)-1,4,7,10,13,16,22,25,28,31,34,37-dodecazatricyclo[37.3.0.018,22]dotetracontane-2,5,8,11,14,17,23,26,29,32,35,38-dodecone;tetrahydrobromide
CID 24778405
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
(1R,5R,8R,11R,14S,20S,23R,26S,29R,32S,33S)-8,26-bis(3-aminopropyl)-20-benzyl-33-hydroxy-5,23-bis(2-methylpropyl)-11,29-di(propan-2-yl)-36-oxa-3,6,9,12,18,21,24,27,30-nonazatricyclo[30.3.1.014,18]hexatriacontane-4,7,10,13,19,22,25,28,31-nonone
CID 21457361
(1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,45S,46S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-45,46-dihydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-47-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.2.1.020,24]heptatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone
CID 56668648
(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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-15-[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide?
The IUPAC name of 3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-15-[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide (CID 11332372) is 3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-15-[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide.
What is the SMILES notation for 3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-15-[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide?
The canonical SMILES for 3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-15-[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide is CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cn(CCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O.
What is the InChIKey of 3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-15-[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide?
The InChIKey is FYPPHPNCRYZJSO-GRIYFXAMSA-N. The full InChI is InChI=1S/C70H98N16O18/c1-38(2)30-46-62(95)81-51(33-42-20-12-7-13-21-42)69(102)86-27-15-23-52(86)67(100)80-48(32-41-18-10-6-11-19-41)64(97)77-47(31-40-16-8-5-9-17-40)63(96)79-50(35-55(73)89)65(98)74-45(24-25-54(72)88)61(94)78-49(66(99)82-56(39(3)4)68(101)75-44(22-14-26-71)60(93)76-46)34-43-36-85(84-83-43)28-29-103-70-59(92)58(91)57(90)53(37-87)104-70/h5-13,16-21,36,38-39,44-53,56-59,70,87,90-92H,14-15,22-35,37,71H2,1-4H3,(H2,72,88)(H2,73,89)(H,74,98)(H,75,101)(H,76,93)(H,77,97)(H,78,94)(H,79,96)(H,80,100)(H,81,95)(H,82,99)/t44-,45-,46-,47+,48-,49-,50-,51+,52-,53+,56-,57-,58-,59+,70+/m0/s1.
What are the key properties of 3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-15-[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide?
3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-15-[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide has a molecular weight of 1451.65 g/mol, XLogP of -4.69, 24 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-15-[[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide is sourced from PubChem (CID 11332372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).