methyl (1S,2R,3S,4R,7S,8E,10R,12R,13R,14S,16S,17R)-2,10,12,14-tetraacetyloxy-3,16-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-9-carboxylate

C29H40O14 — CID 11124918

IUPACmethyl (1S,2R,3S,4R,7S,8E,10R,12R,13R,14S,16S,17R)-2,10,12,14-tetraacetyloxy-3,16-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-9-carboxylate
SMILESCOC(=O)/C1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)C[C@H]1OC(C)=O
InChIInChI=1S/C29H40O14/c1-12-19(34)10-21(40-15(4)31)28(7)22(41-16(5)32)11-20(39-14(3)30)18(27(36)38-8)9-23-29(37,13(2)26(35)43-23)25(24(12)28)42-17(6)33/h9,12-13,19-25,34,37H,10-11H2,1-8H3/b18-9+/t12-,13-,19-,20+,21-,22+,23-,24+,25+,28+,29-/m0/s1
InChIKeyKWLNKPHVFOFLTM-JUERNPNPSA-N
MW612.62 g/mol
LogP0.53
Rot. Bonds5

About methyl (1S,2R,3S,4R,7S,8E,10R,12R,13R,14S,16S,17R)-2,10,12,14-tetraacetyloxy-3,16-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-9-carboxylate

methyl (1S,2R,3S,4R,7S,8E,10R,12R,13R,14S,16S,17R)-2,10,12,14-tetraacetyloxy-3,16-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-9-carboxylate (PubChem CID 11124918) has the molecular formula C29H40O14 and a molecular weight of 612.62 g/mol. Its IUPAC name is methyl (1S,2R,3S,4R,7S,8E,10R,12R,13R,14S,16S,17R)-2,10,12,14-tetraacetyloxy-3,16-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S,4R,7S,8E,10R,12R,13R,14S,16S,17R)-2,10,12,14-tetraacetyloxy-3,16-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-9-carboxylate
PubChem CID11124918
Molecular FormulaC29H40O14
Molecular Weight612.62 g/mol
Exact Mass612.24
IUPAC Namemethyl (1S,2R,3S,4R,7S,8E,10R,12R,13R,14S,16S,17R)-2,10,12,14-tetraacetyloxy-3,16-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-9-carboxylate
SMILESCOC(=O)/C1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)C[C@H]1OC(C)=O
InChIInChI=1S/C29H40O14/c1-12-19(34)10-21(40-15(4)31)28(7)22(41-16(5)32)11-20(39-14(3)30)18(27(36)38-8)9-23-29(37,13(2)26(35)43-23)25(24(12)28)42-17(6)33/h9,12-13,19-25,34,37H,10-11H2,1-8H3/b18-9+/t12-,13-,19-,20+,21-,22+,23-,24+,25+,28+,29-/m0/s1
InChIKeyKWLNKPHVFOFLTM-JUERNPNPSA-N
XLogP0.53
TPSA198.26 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.62
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,3S,4R,7S,8E,10R,12R,13R,14S,16S,17R)-2,10,12,14-tetraacetyloxy-3,16-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S,4R,7S,8E,10R,12R,13R,14S,16S,17R)-2,10,12,14-tetraacetyloxy-3,16-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-9-carboxylate?
The IUPAC name of methyl (1S,2R,3S,4R,7S,8E,10R,12R,13R,14S,16S,17R)-2,10,12,14-tetraacetyloxy-3,16-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-9-carboxylate (CID 11124918) is methyl (1S,2R,3S,4R,7S,8E,10R,12R,13R,14S,16S,17R)-2,10,12,14-tetraacetyloxy-3,16-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-9-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S,4R,7S,8E,10R,12R,13R,14S,16S,17R)-2,10,12,14-tetraacetyloxy-3,16-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-9-carboxylate?
The canonical SMILES for methyl (1S,2R,3S,4R,7S,8E,10R,12R,13R,14S,16S,17R)-2,10,12,14-tetraacetyloxy-3,16-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-9-carboxylate is COC(=O)/C1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)C[C@H]1OC(C)=O.
What is the InChIKey of methyl (1S,2R,3S,4R,7S,8E,10R,12R,13R,14S,16S,17R)-2,10,12,14-tetraacetyloxy-3,16-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-9-carboxylate?
The InChIKey is KWLNKPHVFOFLTM-JUERNPNPSA-N. The full InChI is InChI=1S/C29H40O14/c1-12-19(34)10-21(40-15(4)31)28(7)22(41-16(5)32)11-20(39-14(3)30)18(27(36)38-8)9-23-29(37,13(2)26(35)43-23)25(24(12)28)42-17(6)33/h9,12-13,19-25,34,37H,10-11H2,1-8H3/b18-9+/t12-,13-,19-,20+,21-,22+,23-,24+,25+,28+,29-/m0/s1.
What are the key properties of methyl (1S,2R,3S,4R,7S,8E,10R,12R,13R,14S,16S,17R)-2,10,12,14-tetraacetyloxy-3,16-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-9-carboxylate?
methyl (1S,2R,3S,4R,7S,8E,10R,12R,13R,14S,16S,17R)-2,10,12,14-tetraacetyloxy-3,16-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-9-carboxylate has a molecular weight of 612.62 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S,4R,7S,8E,10R,12R,13R,14S,16S,17R)-2,10,12,14-tetraacetyloxy-3,16-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-9-carboxylate is sourced from PubChem (CID 11124918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).