methyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-2-methylbutyl]-5-methyl-2-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylsulfanyl]oxane-2-carboxylate

C30H53NO9S — CID 161298184

IUPACmethyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-2-methylbutyl]-5-methyl-2-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylsulfanyl]oxane-2-carboxylate
SMILESCC[C@@H](C)[C@@H](OC(C)=O)C1O[C@@](SCCCCCCCCNC(=O)OC(C)(C)C)(C(=O)OC)C[C@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C30H53NO9S/c1-10-20(2)25(38-23(5)33)26-21(3)24(37-22(4)32)19-30(39-26,27(34)36-9)41-18-16-14-12-11-13-15-17-31-28(35)40-29(6,7)8/h20-21,24-26H,10-19H2,1-9H3,(H,31,35)/t20-,21-,24+,25-,26?,30+/m1/s1
InChIKeyFYEYKZISODJQCF-IJGDDDQMSA-N
MW603.82 g/mol
LogP5.79
Rot. Bonds16

About methyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-2-methylbutyl]-5-methyl-2-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylsulfanyl]oxane-2-carboxylate

methyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-2-methylbutyl]-5-methyl-2-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylsulfanyl]oxane-2-carboxylate (PubChem CID 161298184) has the molecular formula C30H53NO9S and a molecular weight of 603.82 g/mol. Its IUPAC name is methyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-2-methylbutyl]-5-methyl-2-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylsulfanyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-2-methylbutyl]-5-methyl-2-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylsulfanyl]oxane-2-carboxylate
PubChem CID161298184
Molecular FormulaC30H53NO9S
Molecular Weight603.82 g/mol
Exact Mass603.34
IUPAC Namemethyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-2-methylbutyl]-5-methyl-2-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylsulfanyl]oxane-2-carboxylate
SMILESCC[C@@H](C)[C@@H](OC(C)=O)C1O[C@@](SCCCCCCCCNC(=O)OC(C)(C)C)(C(=O)OC)C[C@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C30H53NO9S/c1-10-20(2)25(38-23(5)33)26-21(3)24(37-22(4)32)19-30(39-26,27(34)36-9)41-18-16-14-12-11-13-15-17-31-28(35)40-29(6,7)8/h20-21,24-26H,10-19H2,1-9H3,(H,31,35)/t20-,21-,24+,25-,26?,30+/m1/s1
InChIKeyFYEYKZISODJQCF-IJGDDDQMSA-N
XLogP5.79
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.82
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-2-methylbutyl]-5-methyl-2-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylsulfanyl]oxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-phenylsulfanyloxane-2-carboxylate
CID 122416954
[3-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecan-2-yl] acetate
CID 91168181
tert-butyl N-[3-(5-methylsulfanylpentylamino)propyl]carbamate
CID 107095523
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
methyl (1S,3R,4S,5R,6S)-5-acetyloxy-4-methyl-3-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
CID 88860639
tert-butyl N-nonylcarbamate;ethane
CID 168941348
tert-butyl N-[(5R)-5-aminoheptyl]carbamate
CID 163765296
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methoxyphenyl)sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10984949
tert-butyl N-[3-(decylamino)propyl]carbamate
CID 103821957
[5-acetamido-3,4-diacetyloxy-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfanyl]oxan-2-yl]methyl acetate
CID 21058824
tert-butyl N-[4-[1-adamantyl(methyl)amino]butyl]carbamate
CID 164762963

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-2-methylbutyl]-5-methyl-2-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylsulfanyl]oxane-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-2-methylbutyl]-5-methyl-2-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylsulfanyl]oxane-2-carboxylate (CID 161298184) is methyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-2-methylbutyl]-5-methyl-2-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylsulfanyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-2-methylbutyl]-5-methyl-2-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylsulfanyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-2-methylbutyl]-5-methyl-2-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylsulfanyl]oxane-2-carboxylate is CC[C@@H](C)[C@@H](OC(C)=O)C1O[C@@](SCCCCCCCCNC(=O)OC(C)(C)C)(C(=O)OC)C[C@H](OC(C)=O)[C@H]1C.
What is the InChIKey of methyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-2-methylbutyl]-5-methyl-2-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylsulfanyl]oxane-2-carboxylate?
The InChIKey is FYEYKZISODJQCF-IJGDDDQMSA-N. The full InChI is InChI=1S/C30H53NO9S/c1-10-20(2)25(38-23(5)33)26-21(3)24(37-22(4)32)19-30(39-26,27(34)36-9)41-18-16-14-12-11-13-15-17-31-28(35)40-29(6,7)8/h20-21,24-26H,10-19H2,1-9H3,(H,31,35)/t20-,21-,24+,25-,26?,30+/m1/s1.
What are the key properties of methyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-2-methylbutyl]-5-methyl-2-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylsulfanyl]oxane-2-carboxylate?
methyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-2-methylbutyl]-5-methyl-2-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylsulfanyl]oxane-2-carboxylate has a molecular weight of 603.82 g/mol, XLogP of 5.79, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-2-methylbutyl]-5-methyl-2-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylsulfanyl]oxane-2-carboxylate is sourced from PubChem (CID 161298184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).