benzyl N-[3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]carbamate

C58H65NO13 — CID 11378127

IUPACbenzyl N-[3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]carbamate
SMILESO=C(NCCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](O)[C@H](O)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C58H65NO13/c60-50-48(40-63-34-42-20-7-1-8-21-42)70-57(53(51(50)61)66-36-44-24-11-3-12-25-44)72-52-49(41-64-35-43-22-9-2-10-23-43)71-56(65-33-19-32-59-58(62)69-39-47-30-17-6-18-31-47)55(68-38-46-28-15-5-16-29-46)54(52)67-37-45-26-13-4-14-27-45/h1-18,20-31,48-57,60-61H,19,32-41H2,(H,59,62)/t48-,49-,50+,51+,52-,53-,54+,55-,56-,57+/m1/s1
InChIKeyHCPYGNPSDQWIMR-ZBANJPOHSA-N
MW984.15 g/mol
LogP8.07
Rot. Bonds26

About benzyl N-[3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]carbamate

benzyl N-[3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]carbamate (PubChem CID 11378127) has the molecular formula C58H65NO13 and a molecular weight of 984.15 g/mol. Its IUPAC name is benzyl N-[3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]carbamate
PubChem CID11378127
Molecular FormulaC58H65NO13
Molecular Weight984.15 g/mol
Exact Mass983.45
IUPAC Namebenzyl N-[3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]carbamate
SMILESO=C(NCCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](O)[C@H](O)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C58H65NO13/c60-50-48(40-63-34-42-20-7-1-8-21-42)70-57(53(51(50)61)66-36-44-24-11-3-12-25-44)72-52-49(41-64-35-43-22-9-2-10-23-43)71-56(65-33-19-32-59-58(62)69-39-47-30-17-6-18-31-47)55(68-38-46-28-15-5-16-29-46)54(52)67-37-45-26-13-4-14-27-45/h1-18,20-31,48-57,60-61H,19,32-41H2,(H,59,62)/t48-,49-,50+,51+,52-,53-,54+,55-,56-,57+/m1/s1
InChIKeyHCPYGNPSDQWIMR-ZBANJPOHSA-N
XLogP8.07
TPSA161.86 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.15
LogP ≤ 58.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze benzyl N-[3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]carbamate with MolForge

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Related Compounds

benzyl N-[6-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamate
CID 10558128
benzyl N-[5-[(2R,4S,5S)-5-[(2S,4S,5S)-5-[[(6S,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate
CID 58966162
benzyl N-[5-[(2R,4S,5R)-5-[(2S,4R,5S)-5-[[(6R,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate
CID 89333149
[(3R,4S,6S)-5-benzoyloxy-6-[(2R,3R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl benzoate
CID 59921539
N-[3-[(2R,5R,6S)-5-[(2S,4R,5S)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide
CID 88581613
benzyl N-[2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate
CID 102456608
(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol
CID 67823537
benzyl N-[5-[(2R,3S,5S)-5-hydroxy-4-[(3S,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate
CID 166498014
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 122218192
benzyl N-[5-[(2R,3S,5S)-4,5-dihydroxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate
CID 166498013
dibenzyl 2-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]propanedioate
CID 58850430
[(2R,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-[(2S,3R,4S,5R,6R)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[3-(phenylmethoxycarbonylamino)propylsulfanyl]oxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 100996726

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]carbamate?
The IUPAC name of benzyl N-[3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]carbamate (CID 11378127) is benzyl N-[3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]carbamate is O=C(NCCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](O)[C@H](O)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]carbamate?
The InChIKey is HCPYGNPSDQWIMR-ZBANJPOHSA-N. The full InChI is InChI=1S/C58H65NO13/c60-50-48(40-63-34-42-20-7-1-8-21-42)70-57(53(51(50)61)66-36-44-24-11-3-12-25-44)72-52-49(41-64-35-43-22-9-2-10-23-43)71-56(65-33-19-32-59-58(62)69-39-47-30-17-6-18-31-47)55(68-38-46-28-15-5-16-29-46)54(52)67-37-45-26-13-4-14-27-45/h1-18,20-31,48-57,60-61H,19,32-41H2,(H,59,62)/t48-,49-,50+,51+,52-,53-,54+,55-,56-,57+/m1/s1.
What are the key properties of benzyl N-[3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]carbamate?
benzyl N-[3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]carbamate has a molecular weight of 984.15 g/mol, XLogP of 8.07, 26 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]carbamate is sourced from PubChem (CID 11378127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).