tert-butyl N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadecan-3-yl]carbamate

C58H83NO9 — CID 11845711

IUPACtert-butyl N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadecan-3-yl]carbamate
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CC[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C58H83NO9/c1-5-6-7-8-9-10-11-12-13-14-15-28-37-50(60)53(61)49(59-57(62)68-58(2,3)4)38-39-51-54(64-41-46-31-22-17-23-32-46)56(66-43-48-35-26-19-27-36-48)55(65-42-47-33-24-18-25-34-47)52(67-51)44-63-40-45-29-20-16-21-30-45/h16-27,29-36,49-56,60-61H,5-15,28,37-44H2,1-4H3,(H,59,62)/t49-,50+,51+,52+,53-,54-,55-,56+/m0/s1
InChIKeyIIJIWMCNSORGKE-QMPWWZNMSA-N
MW938.30 g/mol
LogP12.21
Rot. Bonds32

About tert-butyl N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadecan-3-yl]carbamate

tert-butyl N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadecan-3-yl]carbamate (PubChem CID 11845711) has the molecular formula C58H83NO9 and a molecular weight of 938.30 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadecan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadecan-3-yl]carbamate
PubChem CID11845711
Molecular FormulaC58H83NO9
Molecular Weight938.30 g/mol
Exact Mass937.61
IUPAC Nametert-butyl N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadecan-3-yl]carbamate
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CC[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C58H83NO9/c1-5-6-7-8-9-10-11-12-13-14-15-28-37-50(60)53(61)49(59-57(62)68-58(2,3)4)38-39-51-54(64-41-46-31-22-17-23-32-46)56(66-43-48-35-26-19-27-36-48)55(65-42-47-33-24-18-25-34-47)52(67-51)44-63-40-45-29-20-16-21-30-45/h16-27,29-36,49-56,60-61H,5-15,28,37-44H2,1-4H3,(H,59,62)/t49-,50+,51+,52+,53-,54-,55-,56+/m0/s1
InChIKeyIIJIWMCNSORGKE-QMPWWZNMSA-N
XLogP12.21
TPSA124.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.30
LogP ≤ 512.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadecan-3-yl]carbamate with MolForge

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Related Compounds

dibenzyl ((2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl)dicarbamate
CID 10393187
((3R,5R,6R)-4-Benzyloxy-3,5-dihydroxy-6-methoxy-tetrahydro-pyran-2-ylmethyl)-carbamic acid benzyl ester
CID 44294948
alpha-D-Glucopyranose, 2-(acetylamino)-2-deoxy-6-O-(triphenylmethyl)-, 1,3,4-triacetate
CID 2817438
benzyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 73356504
[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 11273307
benzyl N-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-[(1S,2R,3R,4S,6R)-2-hydroxy-4,6-bis(phenylmethoxycarbonylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate
CID 14481018
(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl)-carbamic acid benzyl ester
CID 15126987
((R)-3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl)-carbamic acid benzyl ester
CID 44334984
benzyl N-[(2R,3R,4R,5S,6R)-2-[(1S,2S,3R,4S,6R)-2,3-dihydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4,5-dihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate
CID 44424760
benzyl N-[(2R,3S,4R,4aR,6S,7R,8aS)-6-[(1R,2R,3S,4R,6S)-2,3-dihydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-7-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]-N-methylcarbamate
CID 73353431
benzyl N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate
CID 118719320
(2S,3R,4S,5S)-bis[N-(Benzyloxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexane
CID 464470

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadecan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadecan-3-yl]carbamate (CID 11845711) is tert-butyl N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadecan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadecan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadecan-3-yl]carbamate is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CC[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadecan-3-yl]carbamate?
The InChIKey is IIJIWMCNSORGKE-QMPWWZNMSA-N. The full InChI is InChI=1S/C58H83NO9/c1-5-6-7-8-9-10-11-12-13-14-15-28-37-50(60)53(61)49(59-57(62)68-58(2,3)4)38-39-51-54(64-41-46-31-22-17-23-32-46)56(66-43-48-35-26-19-27-36-48)55(65-42-47-33-24-18-25-34-47)52(67-51)44-63-40-45-29-20-16-21-30-45/h16-27,29-36,49-56,60-61H,5-15,28,37-44H2,1-4H3,(H,59,62)/t49-,50+,51+,52+,53-,54-,55-,56+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadecan-3-yl]carbamate?
tert-butyl N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadecan-3-yl]carbamate has a molecular weight of 938.30 g/mol, XLogP of 12.21, 32 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadecan-3-yl]carbamate is sourced from PubChem (CID 11845711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).