(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

C53H92N12O11 — CID 163041539

IUPAC(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
SMILESCC[C@@H](C)[C@H]1OC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC[C@H](C(C)C)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCN)NC1=O
InChIInChI=1S/C53H92N12O11/c1-11-32(9)43-51(73)59-36(19-22-55)45(67)62-40(26-34-16-14-13-15-17-34)50(72)61-39(25-30(5)6)49(71)58-35(18-21-54)46(68)63-41(31(7)8)27-57-38(24-29(3)4)48(70)64-42(28-66)53(75)76-44(33(10)12-2)52(74)60-37(20-23-56)47(69)65-43/h13-17,29-33,35-44,57,66H,11-12,18-28,54-56H2,1-10H3,(H,58,71)(H,59,73)(H,60,74)(H,61,72)(H,62,67)(H,63,68)(H,64,70)(H,65,69)/t32-,33+,35-,36+,37+,38+,39+,40-,41+,42-,43-,44+/m0/s1
InChIKeyVBHCICGNEOYESG-MEWGPOHRSA-N
MW1073.39 g/mol
LogP-1.13
Rot. Bonds18

About (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

(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 (PubChem CID 163041539) has the molecular formula C53H92N12O11 and a molecular weight of 1073.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163041539
Molecular FormulaC53H92N12O11
Molecular Weight1073.39 g/mol
Exact Mass1072.70
IUPAC Name(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
SMILESCC[C@@H](C)[C@H]1OC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC[C@H](C(C)C)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCN)NC1=O
InChIInChI=1S/C53H92N12O11/c1-11-32(9)43-51(73)59-36(19-22-55)45(67)62-40(26-34-16-14-13-15-17-34)50(72)61-39(25-30(5)6)49(71)58-35(18-21-54)46(68)63-41(31(7)8)27-57-38(24-29(3)4)48(70)64-42(28-66)53(75)76-44(33(10)12-2)52(74)60-37(20-23-56)47(69)65-43/h13-17,29-33,35-44,57,66H,11-12,18-28,54-56H2,1-10H3,(H,58,71)(H,59,73)(H,60,74)(H,61,72)(H,62,67)(H,63,68)(H,64,70)(H,65,69)/t32-,33+,35-,36+,37+,38+,39+,40-,41+,42-,43-,44+/m0/s1
InChIKeyVBHCICGNEOYESG-MEWGPOHRSA-N
XLogP-1.13
TPSA369.42 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.39
LogP ≤ 5-1.13
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1015

Analyze (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 with MolForge

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Related Compounds

(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
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,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
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
3-benzyl-6-butan-2-ylpiperazine-2,5-dione
CID 14278866
(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,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
2-[(2S,5S,8S,11S,14S,17S,20S,23S)-5-(4-aminobutyl)-14-benzyl-20-[(2S)-butan-2-yl]-11,23-bis(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21,24-octaoxo-17-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid
CID 11274558
(3S,6S,9S,12S,15R,18S,21S)-21-amino-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 102453269
(3R,6S,9R,12S,15S,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 139589795

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](C)[C@H]1OC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC[C@H](C(C)C)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCN)NC1=O.
What is the InChIKey of (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?
The InChIKey is VBHCICGNEOYESG-MEWGPOHRSA-N. The full InChI is InChI=1S/C53H92N12O11/c1-11-32(9)43-51(73)59-36(19-22-55)45(67)62-40(26-34-16-14-13-15-17-34)50(72)61-39(25-30(5)6)49(71)58-35(18-21-54)46(68)63-41(31(7)8)27-57-38(24-29(3)4)48(70)64-42(28-66)53(75)76-44(33(10)12-2)52(74)60-37(20-23-56)47(69)65-43/h13-17,29-33,35-44,57,66H,11-12,18-28,54-56H2,1-10H3,(H,58,71)(H,59,73)(H,60,74)(H,61,72)(H,62,67)(H,63,68)(H,64,70)(H,65,69)/t32-,33+,35-,36+,37+,38+,39+,40-,41+,42-,43-,44+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1073.39 g/mol, XLogP of -1.13, 18 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163041539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).