methyl (2R,4S,5S)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-3-amino-2-ethylsulfanyl-5-methyloxane-2-carboxylate

C19H33NO7S — CID 162238810

IUPACmethyl (2R,4S,5S)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-3-amino-2-ethylsulfanyl-5-methyloxane-2-carboxylate
SMILESCCS[C@]1(C(=O)OC)OC(C(C)C(CC)OC(C)=O)[C@H](C)[C@H](OC(C)=O)C1N
InChIInChI=1S/C19H33NO7S/c1-8-14(25-12(5)21)10(3)15-11(4)16(26-13(6)22)17(20)19(27-15,28-9-2)18(23)24-7/h10-11,14-17H,8-9,20H2,1-7H3/t10?,11-,14?,15?,16-,17?,19+/m0/s1
InChIKeyCMSFYXDOAJHGRC-CFPXOJKZSA-N
MW419.54 g/mol
LogP1.88
Rot. Bonds8

About methyl (2R,4S,5S)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-3-amino-2-ethylsulfanyl-5-methyloxane-2-carboxylate

methyl (2R,4S,5S)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-3-amino-2-ethylsulfanyl-5-methyloxane-2-carboxylate (PubChem CID 162238810) has the molecular formula C19H33NO7S and a molecular weight of 419.54 g/mol. Its IUPAC name is methyl (2R,4S,5S)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-3-amino-2-ethylsulfanyl-5-methyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5S)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-3-amino-2-ethylsulfanyl-5-methyloxane-2-carboxylate
PubChem CID162238810
Molecular FormulaC19H33NO7S
Molecular Weight419.54 g/mol
Exact Mass419.20
IUPAC Namemethyl (2R,4S,5S)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-3-amino-2-ethylsulfanyl-5-methyloxane-2-carboxylate
SMILESCCS[C@]1(C(=O)OC)OC(C(C)C(CC)OC(C)=O)[C@H](C)[C@H](OC(C)=O)C1N
InChIInChI=1S/C19H33NO7S/c1-8-14(25-12(5)21)10(3)15-11(4)16(26-13(6)22)17(20)19(27-15,28-9-2)18(23)24-7/h10-11,14-17H,8-9,20H2,1-7H3/t10?,11-,14?,15?,16-,17?,19+/m0/s1
InChIKeyCMSFYXDOAJHGRC-CFPXOJKZSA-N
XLogP1.88
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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
methyl (5R,6R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
CID 70671200
methyl (2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-ethylsulfanyl-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10985113
methyl (2R,5S)-4-acetyloxy-5-(diacetylamino)-2-ethylsulfanyl-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 134972941
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
methyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate
CID 58153198
methyl (2R,4S,5S)-2,4-diacetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-5-[(2-chloroacetyl)amino]-3-fluorooxane-2-carboxylate
CID 160699576
methyl (2R,4S,5R,6R)-4,5-diacetyloxy-2-methoxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 14104843
methyl (2S,5R)-5-acetamido-4-acetyloxy-2-ethoxycarbothioylsulfanyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 89196166
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-ethoxycarbothioylsulfanyl-6-[(1S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10722214
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-ethoxycarbothioylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11082544
methyl (2S,4S,5R,6R)-4,5-diacetyloxy-2-(2-oxopropyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10414700

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5S)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-3-amino-2-ethylsulfanyl-5-methyloxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5S)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-3-amino-2-ethylsulfanyl-5-methyloxane-2-carboxylate (CID 162238810) is methyl (2R,4S,5S)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-3-amino-2-ethylsulfanyl-5-methyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5S)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-3-amino-2-ethylsulfanyl-5-methyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5S)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-3-amino-2-ethylsulfanyl-5-methyloxane-2-carboxylate is CCS[C@]1(C(=O)OC)OC(C(C)C(CC)OC(C)=O)[C@H](C)[C@H](OC(C)=O)C1N.
What is the InChIKey of methyl (2R,4S,5S)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-3-amino-2-ethylsulfanyl-5-methyloxane-2-carboxylate?
The InChIKey is CMSFYXDOAJHGRC-CFPXOJKZSA-N. The full InChI is InChI=1S/C19H33NO7S/c1-8-14(25-12(5)21)10(3)15-11(4)16(26-13(6)22)17(20)19(27-15,28-9-2)18(23)24-7/h10-11,14-17H,8-9,20H2,1-7H3/t10?,11-,14?,15?,16-,17?,19+/m0/s1.
What are the key properties of methyl (2R,4S,5S)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-3-amino-2-ethylsulfanyl-5-methyloxane-2-carboxylate?
methyl (2R,4S,5S)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-3-amino-2-ethylsulfanyl-5-methyloxane-2-carboxylate has a molecular weight of 419.54 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5S)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-3-amino-2-ethylsulfanyl-5-methyloxane-2-carboxylate is sourced from PubChem (CID 162238810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).