O-[[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3-cyanophenyl)carbamothioate

C58H105N3O8S — CID 118254627

IUPACO-[[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3-cyanophenyl)carbamothioate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCN[C@@H](CO[C@H]1O[C@H](COC(=S)Nc2cccc(C#N)c2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C58H105N3O8S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-43-60-50(53(63)51(62)42-37-35-33-31-29-16-14-12-10-8-6-4-2)46-67-57-56(66)55(65)54(64)52(69-57)47-68-58(70)61-49-41-39-40-48(44-49)45-59/h39-41,44,50-57,60,62-66H,3-38,42-43,46-47H2,1-2H3,(H,61,70)/t50-,51+,52+,53-,54-,55-,56+,57-/m0/s1
InChIKeyWGUJTSJWQMCSQQ-IWYFIZFGSA-N
MW1004.56 g/mol
LogP13.25
Rot. Bonds47

About O-[[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3-cyanophenyl)carbamothioate

O-[[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3-cyanophenyl)carbamothioate (PubChem CID 118254627) has the molecular formula C58H105N3O8S and a molecular weight of 1004.56 g/mol. Its IUPAC name is O-[[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3-cyanophenyl)carbamothioate.

Molecular Properties

Compound NameO-[[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3-cyanophenyl)carbamothioate
PubChem CID118254627
Molecular FormulaC58H105N3O8S
Molecular Weight1004.56 g/mol
Exact Mass1003.76
IUPAC NameO-[[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3-cyanophenyl)carbamothioate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCN[C@@H](CO[C@H]1O[C@H](COC(=S)Nc2cccc(C#N)c2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C58H105N3O8S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-43-60-50(53(63)51(62)42-37-35-33-31-29-16-14-12-10-8-6-4-2)46-67-57-56(66)55(65)54(64)52(69-57)47-68-58(70)61-49-41-39-40-48(44-49)45-59/h39-41,44,50-57,60,62-66H,3-38,42-43,46-47H2,1-2H3,(H,61,70)/t50-,51+,52+,53-,54-,55-,56+,57-/m0/s1
InChIKeyWGUJTSJWQMCSQQ-IWYFIZFGSA-N
XLogP13.25
TPSA176.69 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds47
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001004.56
LogP ≤ 513.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze O-[[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3-cyanophenyl)carbamothioate with MolForge

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Related Compounds

O-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(4-propan-2-ylphenyl)carbamothioate
CID 118254646
O-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-naphthalen-1-ylcarbamothioate
CID 118254575
[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-(3-chlorophenyl)carbamate
CID 118254502
[(2R,3R,4S,5R,6S)-6-[2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-butylcarbamate
CID 139366950
2-[(2S,3S,4R)-3,4-dihydroxy-2-(tricosoxymethylamino)nonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70875683
[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexadecylcarbamoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N,N-dimethylcarbamate
CID 118121740
3-chloro-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]benzamide
CID 23727125
N-[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-fluorobenzamide
CID 25125937
N-[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2,2-diphenylacetamide
CID 25125934
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2,2-diphenylacetamide
CID 23726119
N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxynonan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide;molecular hydrogen
CID 158966229
[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-[2-(dimethylamino)ethyl]carbamate
CID 118254522

Frequently Asked Questions

What is the IUPAC name of O-[[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3-cyanophenyl)carbamothioate?
The IUPAC name of O-[[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3-cyanophenyl)carbamothioate (CID 118254627) is O-[[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3-cyanophenyl)carbamothioate.
What is the SMILES notation for O-[[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3-cyanophenyl)carbamothioate?
The canonical SMILES for O-[[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3-cyanophenyl)carbamothioate is CCCCCCCCCCCCCCCCCCCCCCCCCCN[C@@H](CO[C@H]1O[C@H](COC(=S)Nc2cccc(C#N)c2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.
What is the InChIKey of O-[[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3-cyanophenyl)carbamothioate?
The InChIKey is WGUJTSJWQMCSQQ-IWYFIZFGSA-N. The full InChI is InChI=1S/C58H105N3O8S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-43-60-50(53(63)51(62)42-37-35-33-31-29-16-14-12-10-8-6-4-2)46-67-57-56(66)55(65)54(64)52(69-57)47-68-58(70)61-49-41-39-40-48(44-49)45-59/h39-41,44,50-57,60,62-66H,3-38,42-43,46-47H2,1-2H3,(H,61,70)/t50-,51+,52+,53-,54-,55-,56+,57-/m0/s1.
What are the key properties of O-[[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3-cyanophenyl)carbamothioate?
O-[[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3-cyanophenyl)carbamothioate has a molecular weight of 1004.56 g/mol, XLogP of 13.25, 47 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3-cyanophenyl)carbamothioate is sourced from PubChem (CID 118254627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).