(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

C53H87N11O11 — CID 21457361

IUPAC(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
SMILESCC(C)C[C@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](C(C)C)NC(=O)[C@H]2O[C@H](CC[C@@H]2O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C53H87N11O11/c1-29(2)25-37-45(66)56-28-34-20-21-41(65)44(75-34)52(73)63-43(32(7)8)51(72)58-36(18-13-23-55)47(68)60-38(26-30(3)4)48(69)61-39(27-33-15-10-9-11-16-33)53(74)64-24-14-19-40(64)49(70)62-42(31(5)6)50(71)57-35(17-12-22-54)46(67)59-37/h9-11,15-16,29-32,34-44,65H,12-14,17-28,54-55H2,1-8H3,(H,56,66)(H,57,71)(H,58,72)(H,59,67)(H,60,68)(H,61,69)(H,62,70)(H,63,73)/t34-,35-,36+,37-,38-,39+,40+,41+,42-,43-,44+/m1/s1
InChIKeyDYSVHKYZDHOLBY-YXWCMTKWSA-N
MW1054.34 g/mol
LogP-0.47
Rot. Bonds14

About (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

(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 (PubChem CID 21457361) has the molecular formula C53H87N11O11 and a molecular weight of 1054.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID21457361
Molecular FormulaC53H87N11O11
Molecular Weight1054.34 g/mol
Exact Mass1053.66
IUPAC Name(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
SMILESCC(C)C[C@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](C(C)C)NC(=O)[C@H]2O[C@H](CC[C@@H]2O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C53H87N11O11/c1-29(2)25-37-45(66)56-28-34-20-21-41(65)44(75-34)52(73)63-43(32(7)8)51(72)58-36(18-13-23-55)47(68)60-38(26-30(3)4)48(69)61-39(27-33-15-10-9-11-16-33)53(74)64-24-14-19-40(64)49(70)62-42(31(5)6)50(71)57-35(17-12-22-54)46(67)59-37/h9-11,15-16,29-32,34-44,65H,12-14,17-28,54-55H2,1-8H3,(H,56,66)(H,57,71)(H,58,72)(H,59,67)(H,60,68)(H,61,69)(H,62,70)(H,63,73)/t34-,35-,36+,37-,38-,39+,40+,41+,42-,43-,44+/m1/s1
InChIKeyDYSVHKYZDHOLBY-YXWCMTKWSA-N
XLogP-0.47
TPSA334.61 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001054.34
LogP ≤ 5-0.47
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Analyze (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 with MolForge

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Related Compounds

(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
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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
(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,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
(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
(1S,4S,7S,10S,14R,17S,18S,21S,24S,27S,31R,34S)-7,24-bis(3-aminopropyl)-17,34-dihydroxy-10,27-bis(2-methylpropyl)-4,21-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[29.3.1.114,18]hexatriacontane-2,5,8,11,19,22,25,28-octone
CID 11286113
(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,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,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
(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
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(3R,6S,9S,12S,15S,17R,21R,24S,27S,30S,33S)-17-amino-9,27-bis(3-aminopropyl)-3,21-dibenzyl-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 57396106

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](C(C)C)NC(=O)[C@H]2O[C@H](CC[C@@H]2O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (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?
The InChIKey is DYSVHKYZDHOLBY-YXWCMTKWSA-N. The full InChI is InChI=1S/C53H87N11O11/c1-29(2)25-37-45(66)56-28-34-20-21-41(65)44(75-34)52(73)63-43(32(7)8)51(72)58-36(18-13-23-55)47(68)60-38(26-30(3)4)48(69)61-39(27-33-15-10-9-11-16-33)53(74)64-24-14-19-40(64)49(70)62-42(31(5)6)50(71)57-35(17-12-22-54)46(67)59-37/h9-11,15-16,29-32,34-44,65H,12-14,17-28,54-55H2,1-8H3,(H,56,66)(H,57,71)(H,58,72)(H,59,67)(H,60,68)(H,61,69)(H,62,70)(H,63,73)/t34-,35-,36+,37-,38-,39+,40+,41+,42-,43-,44+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1054.34 g/mol, XLogP of -0.47, 14 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 21457361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).