methyl (1S,2S,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-sulfanylidene-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate

C19H27NO10S — CID 11691158

IUPACmethyl (1S,2S,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-sulfanylidene-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
SMILESCOC(=O)[C@H](C[C@]1(C(=O)OC)C[C@H]2OC[C@@H]3OC(=S)O[C@@H]3[C@H]2O1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO10S/c1-18(2,3)30-16(23)20-9(14(21)24-4)6-19(15(22)25-5)7-10-13(29-19)12-11(8-26-10)27-17(31)28-12/h9-13H,6-8H2,1-5H3,(H,20,23)/t9-,10+,11-,12-,13-,19+/m0/s1
InChIKeyDAWRJGZROSMLAI-MPWLVSFDSA-N
MW461.49 g/mol
LogP0.61
Rot. Bonds5

About methyl (1S,2S,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-sulfanylidene-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate

methyl (1S,2S,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-sulfanylidene-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate (PubChem CID 11691158) has the molecular formula C19H27NO10S and a molecular weight of 461.49 g/mol. Its IUPAC name is methyl (1S,2S,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-sulfanylidene-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-sulfanylidene-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
PubChem CID11691158
Molecular FormulaC19H27NO10S
Molecular Weight461.49 g/mol
Exact Mass461.14
IUPAC Namemethyl (1S,2S,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-sulfanylidene-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
SMILESCOC(=O)[C@H](C[C@]1(C(=O)OC)C[C@H]2OC[C@@H]3OC(=S)O[C@@H]3[C@H]2O1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO10S/c1-18(2,3)30-16(23)20-9(14(21)24-4)6-19(15(22)25-5)7-10-13(29-19)12-11(8-26-10)27-17(31)28-12/h9-13H,6-8H2,1-5H3,(H,20,23)/t9-,10+,11-,12-,13-,19+/m0/s1
InChIKeyDAWRJGZROSMLAI-MPWLVSFDSA-N
XLogP0.61
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.49
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-sulfanylidene-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate with MolForge

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Related Compounds

1-O'-tert-butyl 2-O'-methyl (1S,2R,2'S,6R,9R,11R)-4,4-dimethyl-5'-oxospiro[3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11,4'-pyrrolidine]-1',2'-dicarboxylate
CID 11112748
methyl (2S)-3-[(1S,2R,6R,9R,11R)-11-[(1S)-1,2-dihydroxyethyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11691161
tert-butyl (2S)-3-[(1S,2R,6R,9R,11R)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134944634
methyl (2R,3aR,6S,7S,7aS)-6-(2,2-dimethylpropanoyloxy)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-(trifluoromethylsulfonyloxy)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 11614333
methyl (2R,3aR,6R,7S,7aS)-6-acetyloxy-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-(trifluoromethylsulfonyloxy)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 11671570
(1S,2R,6R,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid
CID 10895562
methyl (2S)-3-[(1S,2R,6R,9R,11R)-4,4-dimethyl-12-oxo-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11069999
methyl (2R,3aR,6S,7R,7aR)-6-hydroxy-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 11071545
methyl (1S,2R,6R,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 11102562
dimethyl (2R,4S)-2-[[(3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11102591
dimethyl (2R,4S)-2-[[(3aR,6R,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11102592
methyl (2R,3aR,6R,7R,7aR)-6,7-dihydroxy-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 11327576

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-sulfanylidene-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate?
The IUPAC name of methyl (1S,2S,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-sulfanylidene-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate (CID 11691158) is methyl (1S,2S,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-sulfanylidene-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate.
What is the SMILES notation for methyl (1S,2S,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-sulfanylidene-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate?
The canonical SMILES for methyl (1S,2S,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-sulfanylidene-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate is COC(=O)[C@H](C[C@]1(C(=O)OC)C[C@H]2OC[C@@H]3OC(=S)O[C@@H]3[C@H]2O1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (1S,2S,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-sulfanylidene-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate?
The InChIKey is DAWRJGZROSMLAI-MPWLVSFDSA-N. The full InChI is InChI=1S/C19H27NO10S/c1-18(2,3)30-16(23)20-9(14(21)24-4)6-19(15(22)25-5)7-10-13(29-19)12-11(8-26-10)27-17(31)28-12/h9-13H,6-8H2,1-5H3,(H,20,23)/t9-,10+,11-,12-,13-,19+/m0/s1.
What are the key properties of methyl (1S,2S,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-sulfanylidene-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate?
methyl (1S,2S,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-sulfanylidene-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate has a molecular weight of 461.49 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-sulfanylidene-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate is sourced from PubChem (CID 11691158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).