(3S,6S,9R,12S,15S,18R,21S,24S,27S,31R)-12,21,27-tris(2-aminoethyl)-18-benzyl-31-[(2S)-butan-2-yl]-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9,24-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone

C53H90N12O12 — CID 163055873

IUPAC(3S,6S,9R,12S,15S,18R,21S,24S,27S,31R)-12,21,27-tris(2-aminoethyl)-18-benzyl-31-[(2S)-butan-2-yl]-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9,24-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone
SMILESCC[C@H](C)[C@H]1CC(=O)N[C@@H](CCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O1
InChIInChI=1S/C53H90N12O12/c1-11-32(10)41-26-42(67)57-34(17-20-54)46(69)64-43(30(6)7)51(74)59-35(18-21-55)45(68)61-39(25-33-15-13-12-14-16-33)50(73)60-37(23-28(2)3)48(71)58-36(19-22-56)47(70)65-44(31(8)9)52(75)62-38(24-29(4)5)49(72)63-40(27-66)53(76)77-41/h12-16,28-32,34-41,43-44,66H,11,17-27,54-56H2,1-10H3,(H,57,67)(H,58,71)(H,59,74)(H,60,73)(H,61,68)(H,62,75)(H,63,72)(H,64,69)(H,65,70)/t32-,34-,35-,36-,37-,38-,39+,40-,41+,43-,44+/m0/s1
InChIKeyDTKPLFMHHIBZIK-OHEGWOEXSA-N
MW1087.37 g/mol
LogP-1.60
Rot. Bonds17

About (3S,6S,9R,12S,15S,18R,21S,24S,27S,31R)-12,21,27-tris(2-aminoethyl)-18-benzyl-31-[(2S)-butan-2-yl]-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9,24-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone

(3S,6S,9R,12S,15S,18R,21S,24S,27S,31R)-12,21,27-tris(2-aminoethyl)-18-benzyl-31-[(2S)-butan-2-yl]-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9,24-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone (PubChem CID 163055873) has the molecular formula C53H90N12O12 and a molecular weight of 1087.37 g/mol. Its IUPAC name is (3S,6S,9R,12S,15S,18R,21S,24S,27S,31R)-12,21,27-tris(2-aminoethyl)-18-benzyl-31-[(2S)-butan-2-yl]-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9,24-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone.

Molecular Properties

Compound Name(3S,6S,9R,12S,15S,18R,21S,24S,27S,31R)-12,21,27-tris(2-aminoethyl)-18-benzyl-31-[(2S)-butan-2-yl]-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9,24-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone
PubChem CID163055873
Molecular FormulaC53H90N12O12
Molecular Weight1087.37 g/mol
Exact Mass1086.68
IUPAC Name(3S,6S,9R,12S,15S,18R,21S,24S,27S,31R)-12,21,27-tris(2-aminoethyl)-18-benzyl-31-[(2S)-butan-2-yl]-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9,24-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone
SMILESCC[C@H](C)[C@H]1CC(=O)N[C@@H](CCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O1
InChIInChI=1S/C53H90N12O12/c1-11-32(10)41-26-42(67)57-34(17-20-54)46(69)64-43(30(6)7)51(74)59-35(18-21-55)45(68)61-39(25-33-15-13-12-14-16-33)50(73)60-37(23-28(2)3)48(71)58-36(19-22-56)47(70)65-44(31(8)9)52(75)62-38(24-29(4)5)49(72)63-40(27-66)53(76)77-41/h12-16,28-32,34-41,43-44,66H,11,17-27,54-56H2,1-10H3,(H,57,67)(H,58,71)(H,59,74)(H,60,73)(H,61,68)(H,62,75)(H,63,72)(H,64,69)(H,65,70)/t32-,34-,35-,36-,37-,38-,39+,40-,41+,43-,44+/m0/s1
InChIKeyDTKPLFMHHIBZIK-OHEGWOEXSA-N
XLogP-1.60
TPSA386.49 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.37
LogP ≤ 5-1.60
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1015

Analyze (3S,6S,9R,12S,15S,18R,21S,24S,27S,31R)-12,21,27-tris(2-aminoethyl)-18-benzyl-31-[(2S)-butan-2-yl]-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9,24-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone with MolForge

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Related Compounds

(3S,6R,9S,12S,15R,18S,21R,24S,27R,30R)-12,21,27-tris(2-aminoethyl)-18-benzyl-24-[(2S)-butan-2-yl]-30-[(2R)-butan-2-yl]-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclotriacontane-2,5,11,14,17,20,23,26,29-nonone
CID 163041539
(3S,6R,9R,12S,15S)-3-benzyl-6,9,15-tris(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 52949314
(3R,6R,9R,12R,15S,18S,21R,24R,27S,30R)-3,18-dibenzyl-6,12,15,21,27,30-hexakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 45483926
(3R,6S,9R,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-3-[(2S)-2-methylbutyl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 44578337
(3S,6S,9R,12S,19S)-3-benzyl-6-methyl-9-(2-methylpropyl)-19-[(2R)-octan-2-yl]-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
CID 163082190
(3R,6R,9S,12R,15S,18R,21R,24R)-3-(4-aminobutyl)-21-benzyl-15,24-bis[(2S)-butan-2-yl]-6-[(2R)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 134758720
(3R,6S,9S,12S,15S,18R,21S,24S,27S,29S)-9,24-bis(3-aminopropyl)-3,18-dibenzyl-15,29-bis(hydroxymethyl)-6,21-bis(2-methylpropyl)-12,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacosane-2,5,8,11,14,17,20,23,26,28-decone
CID 66561684
3-benzyl-6-butan-2-yl-9,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 72749504
(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
(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
2-[3-[(2R,5R,8S,11R,14S)-14-benzyl-11-[(2S)-butan-2-yl]-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 10326645
2-[3-[(2R,5R,8S,11R,14S)-14-benzyl-11-[(2R)-butan-2-yl]-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 10508219

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,12S,15S,18R,21S,24S,27S,31R)-12,21,27-tris(2-aminoethyl)-18-benzyl-31-[(2S)-butan-2-yl]-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9,24-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone?
The IUPAC name of (3S,6S,9R,12S,15S,18R,21S,24S,27S,31R)-12,21,27-tris(2-aminoethyl)-18-benzyl-31-[(2S)-butan-2-yl]-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9,24-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone (CID 163055873) is (3S,6S,9R,12S,15S,18R,21S,24S,27S,31R)-12,21,27-tris(2-aminoethyl)-18-benzyl-31-[(2S)-butan-2-yl]-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9,24-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone.
What is the SMILES notation for (3S,6S,9R,12S,15S,18R,21S,24S,27S,31R)-12,21,27-tris(2-aminoethyl)-18-benzyl-31-[(2S)-butan-2-yl]-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9,24-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone?
The canonical SMILES for (3S,6S,9R,12S,15S,18R,21S,24S,27S,31R)-12,21,27-tris(2-aminoethyl)-18-benzyl-31-[(2S)-butan-2-yl]-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9,24-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone is CC[C@H](C)[C@H]1CC(=O)N[C@@H](CCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O1.
What is the InChIKey of (3S,6S,9R,12S,15S,18R,21S,24S,27S,31R)-12,21,27-tris(2-aminoethyl)-18-benzyl-31-[(2S)-butan-2-yl]-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9,24-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone?
The InChIKey is DTKPLFMHHIBZIK-OHEGWOEXSA-N. The full InChI is InChI=1S/C53H90N12O12/c1-11-32(10)41-26-42(67)57-34(17-20-54)46(69)64-43(30(6)7)51(74)59-35(18-21-55)45(68)61-39(25-33-15-13-12-14-16-33)50(73)60-37(23-28(2)3)48(71)58-36(19-22-56)47(70)65-44(31(8)9)52(75)62-38(24-29(4)5)49(72)63-40(27-66)53(76)77-41/h12-16,28-32,34-41,43-44,66H,11,17-27,54-56H2,1-10H3,(H,57,67)(H,58,71)(H,59,74)(H,60,73)(H,61,68)(H,62,75)(H,63,72)(H,64,69)(H,65,70)/t32-,34-,35-,36-,37-,38-,39+,40-,41+,43-,44+/m0/s1.
What are the key properties of (3S,6S,9R,12S,15S,18R,21S,24S,27S,31R)-12,21,27-tris(2-aminoethyl)-18-benzyl-31-[(2S)-butan-2-yl]-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9,24-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone?
(3S,6S,9R,12S,15S,18R,21S,24S,27S,31R)-12,21,27-tris(2-aminoethyl)-18-benzyl-31-[(2S)-butan-2-yl]-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9,24-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone has a molecular weight of 1087.37 g/mol, XLogP of -1.60, 17 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R,12S,15S,18R,21S,24S,27S,31R)-12,21,27-tris(2-aminoethyl)-18-benzyl-31-[(2S)-butan-2-yl]-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9,24-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone is sourced from PubChem (CID 163055873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).