(1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-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

C60H93N11O11 — CID 53348962

IUPAC(1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-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
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CC[C@H](OCc3ccccc3)[C@@H](CNC1=O)O2
InChIInChI=1S/C60H93N11O11/c1-35(2)30-43-52(72)63-33-49-47(81-34-40-20-13-10-14-21-40)25-26-48(82-49)57(77)70-51(38(7)8)59(79)65-42(23-16-28-62)54(74)67-44(31-36(3)4)55(75)68-45(32-39-18-11-9-12-19-39)60(80)71-29-17-24-46(71)56(76)69-50(37(5)6)58(78)64-41(22-15-27-61)53(73)66-43/h9-14,18-21,35-38,41-51H,15-17,22-34,61-62H2,1-8H3,(H,63,72)(H,64,78)(H,65,79)(H,66,73)(H,67,74)(H,68,75)(H,69,76)(H,70,77)/t41-,42-,43-,44-,45+,46-,47-,48+,49+,50-,51-/m0/s1
InChIKeyZQQJCFWLCOVGPD-XANRCYKTSA-N
MW1144.47 g/mol
LogP1.76
Rot. Bonds17

About (1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-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

(1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-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 (PubChem CID 53348962) has the molecular formula C60H93N11O11 and a molecular weight of 1144.47 g/mol. Its IUPAC name is (1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-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.

Molecular Properties

Compound Name(1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-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
PubChem CID53348962
Molecular FormulaC60H93N11O11
Molecular Weight1144.47 g/mol
Exact Mass1143.71
IUPAC Name(1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-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
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CC[C@H](OCc3ccccc3)[C@@H](CNC1=O)O2
InChIInChI=1S/C60H93N11O11/c1-35(2)30-43-52(72)63-33-49-47(81-34-40-20-13-10-14-21-40)25-26-48(82-49)57(77)70-51(38(7)8)59(79)65-42(23-16-28-62)54(74)67-44(31-36(3)4)55(75)68-45(32-39-18-11-9-12-19-39)60(80)71-29-17-24-46(71)56(76)69-50(37(5)6)58(78)64-41(22-15-27-61)53(73)66-43/h9-14,18-21,35-38,41-51H,15-17,22-34,61-62H2,1-8H3,(H,63,72)(H,64,78)(H,65,79)(H,66,73)(H,67,74)(H,68,75)(H,69,76)(H,70,77)/t41-,42-,43-,44-,45+,46-,47-,48+,49+,50-,51-/m0/s1
InChIKeyZQQJCFWLCOVGPD-XANRCYKTSA-N
XLogP1.76
TPSA323.61 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001144.47
LogP ≤ 51.76
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Analyze (1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-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 with MolForge

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Related Compounds

(1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-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;bis(2,2,2-trifluoroacetic acid)
CID 53348961
(1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,46S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-11,29,41-tris(2-methylpropyl)-46-phenylmethoxy-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;2,2,2-trifluoroacetic acid
CID 71538796
(1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,47S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-47-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-48-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.3.1.020,24]octatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid
CID 71534562
(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
(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,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
(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,46R)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-46-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-45-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.1.1.020,24]hexatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid
CID 71538253
(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-9,12,15,18,21-pentakis(3-aminopropyl)-3,24,27-tribenzyl-6-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 164620298
(1R,5S,8S,11S,14S,20R,23S,26S,29S,33S)-8,26-bis(3-aminopropyl)-20,35-dibenzyl-5,23-bis(2-methylpropyl)-11,29-di(propan-2-yl)-37-oxa-3,6,9,12,18,21,24,27,30,35-decazatricyclo[31.3.1.014,18]heptatriacontane-4,7,10,13,19,22,25,28,31-nonone
CID 11389183
(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 (1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-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?
The IUPAC name of (1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-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 53348962) is (1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-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.
What is the SMILES notation for (1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-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?
The canonical SMILES for (1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-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 is CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CC[C@H](OCc3ccccc3)[C@@H](CNC1=O)O2.
What is the InChIKey of (1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-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?
The InChIKey is ZQQJCFWLCOVGPD-XANRCYKTSA-N. The full InChI is InChI=1S/C60H93N11O11/c1-35(2)30-43-52(72)63-33-49-47(81-34-40-20-13-10-14-21-40)25-26-48(82-49)57(77)70-51(38(7)8)59(79)65-42(23-16-28-62)54(74)67-44(31-36(3)4)55(75)68-45(32-39-18-11-9-12-19-39)60(80)71-29-17-24-46(71)56(76)69-50(37(5)6)58(78)64-41(22-15-27-61)53(73)66-43/h9-14,18-21,35-38,41-51H,15-17,22-34,61-62H2,1-8H3,(H,63,72)(H,64,78)(H,65,79)(H,66,73)(H,67,74)(H,68,75)(H,69,76)(H,70,77)/t41-,42-,43-,44-,45+,46-,47-,48+,49+,50-,51-/m0/s1.
What are the key properties of (1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-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?
(1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-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 has a molecular weight of 1144.47 g/mol, XLogP of 1.76, 17 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8S,11S,14S,20R,23S,26S,29S,32R,35S)-8,26-bis(3-aminopropyl)-20-benzyl-5,23-bis(2-methylpropyl)-35-phenylmethoxy-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 is sourced from PubChem (CID 53348962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).