methyl (3E,5Z,7E)-8-[(1R,3S,5Z,7R,11R,12R,13E,15S,17S)-5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate

C34H48O8 — CID 24809261

IUPACmethyl (3E,5Z,7E)-8-[(1R,3S,5Z,7R,11R,12R,13E,15S,17S)-5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate
SMILESCOC(=O)/C=C1\C[C@@H]2CC(=O)O[C@H](/C=C/C=C\C=C(/C)CC(=O)OC)[C@H](C)/C=C/[C@@H](C)C[C@@H]3CCC[C@H](C[C@H](C1)O2)O3
InChIInChI=1S/C34H48O8/c1-23(17-32(35)38-4)10-7-6-8-13-31-25(3)15-14-24(2)16-27-11-9-12-28(40-27)21-29-18-26(20-33(36)39-5)19-30(41-29)22-34(37)42-31/h6-8,10,13-15,20,24-25,27-31H,9,11-12,16-19,21-22H2,1-5H3/b7-6-,13-8+,15-14+,23-10+,26-20-/t24-,25-,27+,28-,29+,30-,31-/m1/s1
InChIKeyZSZWFYKJMCEGCH-WOMHDRQMSA-N
MW584.75 g/mol
LogP6.12
Rot. Bonds6

About methyl (3E,5Z,7E)-8-[(1R,3S,5Z,7R,11R,12R,13E,15S,17S)-5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate

methyl (3E,5Z,7E)-8-[(1R,3S,5Z,7R,11R,12R,13E,15S,17S)-5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate (PubChem CID 24809261) has the molecular formula C34H48O8 and a molecular weight of 584.75 g/mol. Its IUPAC name is methyl (3E,5Z,7E)-8-[(1R,3S,5Z,7R,11R,12R,13E,15S,17S)-5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate.

Molecular Properties

Compound Namemethyl (3E,5Z,7E)-8-[(1R,3S,5Z,7R,11R,12R,13E,15S,17S)-5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate
PubChem CID24809261
Molecular FormulaC34H48O8
Molecular Weight584.75 g/mol
Exact Mass584.33
IUPAC Namemethyl (3E,5Z,7E)-8-[(1R,3S,5Z,7R,11R,12R,13E,15S,17S)-5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate
SMILESCOC(=O)/C=C1\C[C@@H]2CC(=O)O[C@H](/C=C/C=C\C=C(/C)CC(=O)OC)[C@H](C)/C=C/[C@@H](C)C[C@@H]3CCC[C@H](C[C@H](C1)O2)O3
InChIInChI=1S/C34H48O8/c1-23(17-32(35)38-4)10-7-6-8-13-31-25(3)15-14-24(2)16-27-11-9-12-28(40-27)21-29-18-26(20-33(36)39-5)19-30(41-29)22-34(37)42-31/h6-8,10,13-15,20,24-25,27-31H,9,11-12,16-19,21-22H2,1-5H3/b7-6-,13-8+,15-14+,23-10+,26-20-/t24-,25-,27+,28-,29+,30-,31-/m1/s1
InChIKeyZSZWFYKJMCEGCH-WOMHDRQMSA-N
XLogP6.12
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.75
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (3E,5Z,7E)-8-[(1R,3S,5Z,7R,11R,12R,13E,15S,17S)-5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3E,5Z,7E)-8-[(1R,3S,5Z,7R,11R,12R,13E,15S,17S)-5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate?
The IUPAC name of methyl (3E,5Z,7E)-8-[(1R,3S,5Z,7R,11R,12R,13E,15S,17S)-5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate (CID 24809261) is methyl (3E,5Z,7E)-8-[(1R,3S,5Z,7R,11R,12R,13E,15S,17S)-5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate.
What is the SMILES notation for methyl (3E,5Z,7E)-8-[(1R,3S,5Z,7R,11R,12R,13E,15S,17S)-5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate?
The canonical SMILES for methyl (3E,5Z,7E)-8-[(1R,3S,5Z,7R,11R,12R,13E,15S,17S)-5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate is COC(=O)/C=C1\C[C@@H]2CC(=O)O[C@H](/C=C/C=C\C=C(/C)CC(=O)OC)[C@H](C)/C=C/[C@@H](C)C[C@@H]3CCC[C@H](C[C@H](C1)O2)O3.
What is the InChIKey of methyl (3E,5Z,7E)-8-[(1R,3S,5Z,7R,11R,12R,13E,15S,17S)-5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate?
The InChIKey is ZSZWFYKJMCEGCH-WOMHDRQMSA-N. The full InChI is InChI=1S/C34H48O8/c1-23(17-32(35)38-4)10-7-6-8-13-31-25(3)15-14-24(2)16-27-11-9-12-28(40-27)21-29-18-26(20-33(36)39-5)19-30(41-29)22-34(37)42-31/h6-8,10,13-15,20,24-25,27-31H,9,11-12,16-19,21-22H2,1-5H3/b7-6-,13-8+,15-14+,23-10+,26-20-/t24-,25-,27+,28-,29+,30-,31-/m1/s1.
What are the key properties of methyl (3E,5Z,7E)-8-[(1R,3S,5Z,7R,11R,12R,13E,15S,17S)-5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate?
methyl (3E,5Z,7E)-8-[(1R,3S,5Z,7R,11R,12R,13E,15S,17S)-5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate has a molecular weight of 584.75 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E,5Z,7E)-8-[(1R,3S,5Z,7R,11R,12R,13E,15S,17S)-5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate is sourced from PubChem (CID 24809261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).