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

C67H75NO12 — CID 58966165

IUPACbenzyl N-[5-[(2R,4S,5S)-3-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate
SMILESCC1O[C@@H](OC2[C@H](OCCCCCNC(=O)OCc3ccccc3)OC(COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C67H75NO12/c1-50-59(72-43-52-28-12-3-13-29-52)61(74-45-54-32-16-5-17-33-54)63(76-47-56-36-20-7-21-37-56)66(78-50)80-64-62(75-46-55-34-18-6-19-35-55)60(73-44-53-30-14-4-15-31-53)58(49-70-42-51-26-10-2-11-27-51)79-65(64)71-41-25-9-24-40-68-67(69)77-48-57-38-22-8-23-39-57/h2-8,10-23,26-39,50,58-66H,9,24-25,40-49H2,1H3,(H,68,69)/t50?,58?,59-,60-,61+,62-,63?,64?,65+,66-/m0/s1
InChIKeyHCEZCOOYBWTIGU-HEEGRUFASA-N
MW1086.33 g/mol
LogP12.10
Rot. Bonds30

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

benzyl N-[5-[(2R,4S,5S)-3-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate (PubChem CID 58966165) has the molecular formula C67H75NO12 and a molecular weight of 1086.33 g/mol. Its IUPAC name is benzyl N-[5-[(2R,4S,5S)-3-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-[(2R,4S,5S)-3-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate
PubChem CID58966165
Molecular FormulaC67H75NO12
Molecular Weight1086.33 g/mol
Exact Mass1085.53
IUPAC Namebenzyl N-[5-[(2R,4S,5S)-3-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate
SMILESCC1O[C@@H](OC2[C@H](OCCCCCNC(=O)OCc3ccccc3)OC(COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C67H75NO12/c1-50-59(72-43-52-28-12-3-13-29-52)61(74-45-54-32-16-5-17-33-54)63(76-47-56-36-20-7-21-37-56)66(78-50)80-64-62(75-46-55-34-18-6-19-35-55)60(73-44-53-30-14-4-15-31-53)58(49-70-42-51-26-10-2-11-27-51)79-65(64)71-41-25-9-24-40-68-67(69)77-48-57-38-22-8-23-39-57/h2-8,10-23,26-39,50,58-66H,9,24-25,40-49H2,1H3,(H,68,69)/t50?,58?,59-,60-,61+,62-,63?,64?,65+,66-/m0/s1
InChIKeyHCEZCOOYBWTIGU-HEEGRUFASA-N
XLogP12.10
TPSA130.63 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001086.33
LogP ≤ 512.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[(2R,4S,5S)-3-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate?
The IUPAC name of benzyl N-[5-[(2R,4S,5S)-3-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate (CID 58966165) is benzyl N-[5-[(2R,4S,5S)-3-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate.
What is the SMILES notation for benzyl N-[5-[(2R,4S,5S)-3-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate?
The canonical SMILES for benzyl N-[5-[(2R,4S,5S)-3-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate is CC1O[C@@H](OC2[C@H](OCCCCCNC(=O)OCc3ccccc3)OC(COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of benzyl N-[5-[(2R,4S,5S)-3-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate?
The InChIKey is HCEZCOOYBWTIGU-HEEGRUFASA-N. The full InChI is InChI=1S/C67H75NO12/c1-50-59(72-43-52-28-12-3-13-29-52)61(74-45-54-32-16-5-17-33-54)63(76-47-56-36-20-7-21-37-56)66(78-50)80-64-62(75-46-55-34-18-6-19-35-55)60(73-44-53-30-14-4-15-31-53)58(49-70-42-51-26-10-2-11-27-51)79-65(64)71-41-25-9-24-40-68-67(69)77-48-57-38-22-8-23-39-57/h2-8,10-23,26-39,50,58-66H,9,24-25,40-49H2,1H3,(H,68,69)/t50?,58?,59-,60-,61+,62-,63?,64?,65+,66-/m0/s1.
What are the key properties of benzyl N-[5-[(2R,4S,5S)-3-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate?
benzyl N-[5-[(2R,4S,5S)-3-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate has a molecular weight of 1086.33 g/mol, XLogP of 12.10, 30 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-[(2R,4S,5S)-3-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate is sourced from PubChem (CID 58966165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).