(3S,4S,5R,6R,16R,17R,18S,19R)-11-benzyl-4,5,17,18,19-pentakis(phenylmethoxy)-3-(prop-2-enoxymethyl)-2,8,14,20,21-pentaoxa-11-azatricyclo[14.3.1.13,6]henicosane

C61H69NO11 — CID 135024361

IUPAC(3S,4S,5R,6R,16R,17R,18S,19R)-11-benzyl-4,5,17,18,19-pentakis(phenylmethoxy)-3-(prop-2-enoxymethyl)-2,8,14,20,21-pentaoxa-11-azatricyclo[14.3.1.13,6]henicosane
SMILESC=CCOC[C@@]12OC3O[C@H](COCCN(Cc4ccccc4)CCOC[C@@H](O1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]3OCc1ccccc1
InChIInChI=1S/C61H69NO11/c1-2-35-65-46-61-59(70-43-52-31-19-8-20-32-52)56(67-40-49-25-13-5-14-26-49)54(72-61)45-64-37-34-62(38-47-21-9-3-10-22-47)33-36-63-44-53-55(66-39-48-23-11-4-12-24-48)57(68-41-50-27-15-6-16-28-50)58(60(71-53)73-61)69-42-51-29-17-7-18-30-51/h2-32,53-60H,1,33-46H2/t53-,54-,55-,56-,57+,58-,59+,60?,61+/m1/s1
InChIKeyALFRTTKNQSXERV-FIDVUMJBSA-N
MW992.22 g/mol
LogP9.50
Rot. Bonds21

About (3S,4S,5R,6R,16R,17R,18S,19R)-11-benzyl-4,5,17,18,19-pentakis(phenylmethoxy)-3-(prop-2-enoxymethyl)-2,8,14,20,21-pentaoxa-11-azatricyclo[14.3.1.13,6]henicosane

(3S,4S,5R,6R,16R,17R,18S,19R)-11-benzyl-4,5,17,18,19-pentakis(phenylmethoxy)-3-(prop-2-enoxymethyl)-2,8,14,20,21-pentaoxa-11-azatricyclo[14.3.1.13,6]henicosane (PubChem CID 135024361) has the molecular formula C61H69NO11 and a molecular weight of 992.22 g/mol. Its IUPAC name is (3S,4S,5R,6R,16R,17R,18S,19R)-11-benzyl-4,5,17,18,19-pentakis(phenylmethoxy)-3-(prop-2-enoxymethyl)-2,8,14,20,21-pentaoxa-11-azatricyclo[14.3.1.13,6]henicosane.

Molecular Properties

Compound Name(3S,4S,5R,6R,16R,17R,18S,19R)-11-benzyl-4,5,17,18,19-pentakis(phenylmethoxy)-3-(prop-2-enoxymethyl)-2,8,14,20,21-pentaoxa-11-azatricyclo[14.3.1.13,6]henicosane
PubChem CID135024361
Molecular FormulaC61H69NO11
Molecular Weight992.22 g/mol
Exact Mass991.49
IUPAC Name(3S,4S,5R,6R,16R,17R,18S,19R)-11-benzyl-4,5,17,18,19-pentakis(phenylmethoxy)-3-(prop-2-enoxymethyl)-2,8,14,20,21-pentaoxa-11-azatricyclo[14.3.1.13,6]henicosane
SMILESC=CCOC[C@@]12OC3O[C@H](COCCN(Cc4ccccc4)CCOC[C@@H](O1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]3OCc1ccccc1
InChIInChI=1S/C61H69NO11/c1-2-35-65-46-61-59(70-43-52-31-19-8-20-32-52)56(67-40-49-25-13-5-14-26-49)54(72-61)45-64-37-34-62(38-47-21-9-3-10-22-47)33-36-63-44-53-55(66-39-48-23-11-4-12-24-48)57(68-41-50-27-15-6-16-28-50)58(60(71-53)73-61)69-42-51-29-17-7-18-30-51/h2-32,53-60H,1,33-46H2/t53-,54-,55-,56-,57+,58-,59+,60?,61+/m1/s1
InChIKeyALFRTTKNQSXERV-FIDVUMJBSA-N
XLogP9.50
TPSA104.77 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.22
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,4S,5R,6R,16R,17R,18S,19R)-11-benzyl-4,5,17,18,19-pentakis(phenylmethoxy)-3-(prop-2-enoxymethyl)-2,8,14,20,21-pentaoxa-11-azatricyclo[14.3.1.13,6]henicosane with MolForge

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Related Compounds

(1-Benzyl-3,4,5-tris(benzyloxy)-2-piperidinyl)methanol
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(3S,4S)-1,1-dibenzyl-3,4-bis(phenylmethoxy)pyrrolidin-1-ium
CID 135012133
(6S,7R,8S)-5-benzyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.2]octane
CID 391868
(2R,3R,4R)-4-Benzyloxy-N-benzyloxycarbonyl-2-(benzyloxymethyl)pyrrolidin-3-yl 2,3,6-tri-O-benzyl-4-O-(2,3,4-tri-O-benzyl-6-fluoro-6-deoxy-beta-D-glucopyranosyl)-alpha-D-glucopyranoside
CID 86602923
(2R,3R,4R)-4-Benzyloxy-N-benzyloxycarbonyl-2-(benzyloxymethyl)pyrrolidin-3-yl 2,3-di-O-benzyl-6-fluoro-6-deoxy-4-O-(2,3,4-tri-O-benzyl-6-fluoro-6-deoxy-beta-D-glucopyranosyl)-alpha-D-glucopyranoside
CID 86602925
(2R,3R,4R)-N-Benzyloxycarbonyl-2-benzyloxymethyl-4-fluoro-pyrrolidin-3-yl 2,3,6-tri-O-benzyl-4-O-(2,3,4-tri-O-benzyl-6-deoxy-alpha-D-glucopyranosyl)-alpha-D-glucopyranoside
CID 86602935
(2R,3R,4R)-N-Benzyloxycarbonyl-4-benzyloxy-2-fluoromethyl-pyrrolidin-3-yl 2,3,6-tri-O-benzyl-4-O-(2,3,4-tri-O-benzyl-6-deoxy-beta-D-glucopyranosyl)-alpha-D-glucopyranoside
CID 86602936
benzyl (2R,3R,4S)-2-(fluoromethyl)-3-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxypyrrolidine-1-carboxylate
CID 87290340
benzyl (2S,3R,4S)-3-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 87290356
benzyl (2S,3R,4S)-4-fluoro-3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 87290357
benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6S)-6-(fluoromethyl)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 87290371
benzyl 2-(fluoromethyl)-3-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxypyrrolidine-1-carboxylate
CID 140526809

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6R,16R,17R,18S,19R)-11-benzyl-4,5,17,18,19-pentakis(phenylmethoxy)-3-(prop-2-enoxymethyl)-2,8,14,20,21-pentaoxa-11-azatricyclo[14.3.1.13,6]henicosane?
The IUPAC name of (3S,4S,5R,6R,16R,17R,18S,19R)-11-benzyl-4,5,17,18,19-pentakis(phenylmethoxy)-3-(prop-2-enoxymethyl)-2,8,14,20,21-pentaoxa-11-azatricyclo[14.3.1.13,6]henicosane (CID 135024361) is (3S,4S,5R,6R,16R,17R,18S,19R)-11-benzyl-4,5,17,18,19-pentakis(phenylmethoxy)-3-(prop-2-enoxymethyl)-2,8,14,20,21-pentaoxa-11-azatricyclo[14.3.1.13,6]henicosane.
What is the SMILES notation for (3S,4S,5R,6R,16R,17R,18S,19R)-11-benzyl-4,5,17,18,19-pentakis(phenylmethoxy)-3-(prop-2-enoxymethyl)-2,8,14,20,21-pentaoxa-11-azatricyclo[14.3.1.13,6]henicosane?
The canonical SMILES for (3S,4S,5R,6R,16R,17R,18S,19R)-11-benzyl-4,5,17,18,19-pentakis(phenylmethoxy)-3-(prop-2-enoxymethyl)-2,8,14,20,21-pentaoxa-11-azatricyclo[14.3.1.13,6]henicosane is C=CCOC[C@@]12OC3O[C@H](COCCN(Cc4ccccc4)CCOC[C@@H](O1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]3OCc1ccccc1.
What is the InChIKey of (3S,4S,5R,6R,16R,17R,18S,19R)-11-benzyl-4,5,17,18,19-pentakis(phenylmethoxy)-3-(prop-2-enoxymethyl)-2,8,14,20,21-pentaoxa-11-azatricyclo[14.3.1.13,6]henicosane?
The InChIKey is ALFRTTKNQSXERV-FIDVUMJBSA-N. The full InChI is InChI=1S/C61H69NO11/c1-2-35-65-46-61-59(70-43-52-31-19-8-20-32-52)56(67-40-49-25-13-5-14-26-49)54(72-61)45-64-37-34-62(38-47-21-9-3-10-22-47)33-36-63-44-53-55(66-39-48-23-11-4-12-24-48)57(68-41-50-27-15-6-16-28-50)58(60(71-53)73-61)69-42-51-29-17-7-18-30-51/h2-32,53-60H,1,33-46H2/t53-,54-,55-,56-,57+,58-,59+,60?,61+/m1/s1.
What are the key properties of (3S,4S,5R,6R,16R,17R,18S,19R)-11-benzyl-4,5,17,18,19-pentakis(phenylmethoxy)-3-(prop-2-enoxymethyl)-2,8,14,20,21-pentaoxa-11-azatricyclo[14.3.1.13,6]henicosane?
(3S,4S,5R,6R,16R,17R,18S,19R)-11-benzyl-4,5,17,18,19-pentakis(phenylmethoxy)-3-(prop-2-enoxymethyl)-2,8,14,20,21-pentaoxa-11-azatricyclo[14.3.1.13,6]henicosane has a molecular weight of 992.22 g/mol, XLogP of 9.50, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6R,16R,17R,18S,19R)-11-benzyl-4,5,17,18,19-pentakis(phenylmethoxy)-3-(prop-2-enoxymethyl)-2,8,14,20,21-pentaoxa-11-azatricyclo[14.3.1.13,6]henicosane is sourced from PubChem (CID 135024361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).