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

C57H104Cl2N2O8S — CID 118254602

IUPACO-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3,4-dichlorophenyl)carbamothioate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCN[C@@H](CO[C@@H]1O[C@H](COC(=S)Nc2ccc(Cl)c(Cl)c2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C57H104Cl2N2O8S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-42-60-49(52(63)50(62)39-37-35-33-31-29-16-14-12-10-8-6-4-2)44-67-56-55(66)54(65)53(64)51(69-56)45-68-57(70)61-46-40-41-47(58)48(59)43-46/h40-41,43,49-56,60,62-66H,3-39,42,44-45H2,1-2H3,(H,61,70)/t49-,50+,51+,52-,53-,54-,55+,56+/m0/s1
InChIKeyYPQLXKPFENNNGE-RBYGLLCGSA-N
MW1048.44 g/mol
LogP14.68
Rot. Bonds47

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

O-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3,4-dichlorophenyl)carbamothioate (PubChem CID 118254602) has the molecular formula C57H104Cl2N2O8S and a molecular weight of 1048.44 g/mol. Its IUPAC name is O-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3,4-dichlorophenyl)carbamothioate.

Molecular Properties

Compound NameO-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3,4-dichlorophenyl)carbamothioate
PubChem CID118254602
Molecular FormulaC57H104Cl2N2O8S
Molecular Weight1048.44 g/mol
Exact Mass1046.69
IUPAC NameO-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3,4-dichlorophenyl)carbamothioate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCN[C@@H](CO[C@@H]1O[C@H](COC(=S)Nc2ccc(Cl)c(Cl)c2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C57H104Cl2N2O8S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-42-60-49(52(63)50(62)39-37-35-33-31-29-16-14-12-10-8-6-4-2)44-67-56-55(66)54(65)53(64)51(69-56)45-68-57(70)61-46-40-41-47(58)48(59)43-46/h40-41,43,49-56,60,62-66H,3-39,42,44-45H2,1-2H3,(H,61,70)/t49-,50+,51+,52-,53-,54-,55+,56+/m0/s1
InChIKeyYPQLXKPFENNNGE-RBYGLLCGSA-N
XLogP14.68
TPSA152.90 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds47
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.44
LogP ≤ 514.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3,4-dichlorophenyl)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,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3-cyanophenyl)carbamothioate
CID 118254627
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,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-(4-nitrophenyl)carbamate
CID 118254570
[(2R,3R,4S,5R,6S)-6-[2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-propylcarbamate
CID 139366945
[(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-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(tridecylamino)acetamide
CID 154586625
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

Frequently Asked Questions

What is the IUPAC name of O-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3,4-dichlorophenyl)carbamothioate?
The IUPAC name of O-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3,4-dichlorophenyl)carbamothioate (CID 118254602) is O-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3,4-dichlorophenyl)carbamothioate.
What is the SMILES notation for O-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3,4-dichlorophenyl)carbamothioate?
The canonical SMILES for O-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3,4-dichlorophenyl)carbamothioate is CCCCCCCCCCCCCCCCCCCCCCCCCCN[C@@H](CO[C@@H]1O[C@H](COC(=S)Nc2ccc(Cl)c(Cl)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,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3,4-dichlorophenyl)carbamothioate?
The InChIKey is YPQLXKPFENNNGE-RBYGLLCGSA-N. The full InChI is InChI=1S/C57H104Cl2N2O8S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-42-60-49(52(63)50(62)39-37-35-33-31-29-16-14-12-10-8-6-4-2)44-67-56-55(66)54(65)53(64)51(69-56)45-68-57(70)61-46-40-41-47(58)48(59)43-46/h40-41,43,49-56,60,62-66H,3-39,42,44-45H2,1-2H3,(H,61,70)/t49-,50+,51+,52-,53-,54-,55+,56+/m0/s1.
What are the key properties of O-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3,4-dichlorophenyl)carbamothioate?
O-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3,4-dichlorophenyl)carbamothioate has a molecular weight of 1048.44 g/mol, XLogP of 14.68, 47 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-(3,4-dichlorophenyl)carbamothioate is sourced from PubChem (CID 118254602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).