[(1S,3E,7S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-prop-2-enyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate

C38H60O13 — CID 59646118

IUPAC[(1S,3E,7S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-prop-2-enyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
SMILESC=CC[C@H]1CC2CCOCC[C@@H](O)CC(=O)OC(CO)C[C@@H]3C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O3)C(C)(C)/C=C\C(O2)O1
InChIInChI=1S/C38H60O13/c1-6-8-9-10-11-13-32(41)50-36-26(21-33(42)45-5)20-30-24-31(25-39)47-34(43)22-27(40)15-18-46-19-16-29-23-28(12-7-2)48-35(49-29)14-17-37(3,4)38(36,44)51-30/h7,14,17,21,27-31,35-36,39-40,44H,2,6,8-13,15-16,18-20,22-25H2,1,3-5H3/b17-14-,26-21+/t27-,28+,29?,30+,31?,35?,36+,38-/m1/s1
InChIKeyQGKUCNCHSGDNNM-IEGAIEFPSA-N
MW724.88 g/mol
LogP4.35
Rot. Bonds11

About [(1S,3E,7S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-prop-2-enyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate

[(1S,3E,7S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-prop-2-enyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate (PubChem CID 59646118) has the molecular formula C38H60O13 and a molecular weight of 724.88 g/mol. Its IUPAC name is [(1S,3E,7S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-prop-2-enyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate.

Molecular Properties

Compound Name[(1S,3E,7S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-prop-2-enyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
PubChem CID59646118
Molecular FormulaC38H60O13
Molecular Weight724.88 g/mol
Exact Mass724.40
IUPAC Name[(1S,3E,7S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-prop-2-enyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
SMILESC=CC[C@H]1CC2CCOCC[C@@H](O)CC(=O)OC(CO)C[C@@H]3C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O3)C(C)(C)/C=C\C(O2)O1
InChIInChI=1S/C38H60O13/c1-6-8-9-10-11-13-32(41)50-36-26(21-33(42)45-5)20-30-24-31(25-39)47-34(43)22-27(40)15-18-46-19-16-29-23-28(12-7-2)48-35(49-29)14-17-37(3,4)38(36,44)51-30/h7,14,17,21,27-31,35-36,39-40,44H,2,6,8-13,15-16,18-20,22-25H2,1,3-5H3/b17-14-,26-21+/t27-,28+,29?,30+,31?,35?,36+,38-/m1/s1
InChIKeyQGKUCNCHSGDNNM-IEGAIEFPSA-N
XLogP4.35
TPSA176.51 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.88
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1S,3E,7S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-prop-2-enyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3E,7S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-prop-2-enyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate?
The IUPAC name of [(1S,3E,7S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-prop-2-enyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate (CID 59646118) is [(1S,3E,7S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-prop-2-enyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate.
What is the SMILES notation for [(1S,3E,7S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-prop-2-enyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate?
The canonical SMILES for [(1S,3E,7S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-prop-2-enyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate is C=CC[C@H]1CC2CCOCC[C@@H](O)CC(=O)OC(CO)C[C@@H]3C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O3)C(C)(C)/C=C\C(O2)O1.
What is the InChIKey of [(1S,3E,7S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-prop-2-enyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate?
The InChIKey is QGKUCNCHSGDNNM-IEGAIEFPSA-N. The full InChI is InChI=1S/C38H60O13/c1-6-8-9-10-11-13-32(41)50-36-26(21-33(42)45-5)20-30-24-31(25-39)47-34(43)22-27(40)15-18-46-19-16-29-23-28(12-7-2)48-35(49-29)14-17-37(3,4)38(36,44)51-30/h7,14,17,21,27-31,35-36,39-40,44H,2,6,8-13,15-16,18-20,22-25H2,1,3-5H3/b17-14-,26-21+/t27-,28+,29?,30+,31?,35?,36+,38-/m1/s1.
What are the key properties of [(1S,3E,7S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-prop-2-enyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate?
[(1S,3E,7S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-prop-2-enyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate has a molecular weight of 724.88 g/mol, XLogP of 4.35, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3E,7S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-prop-2-enyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate is sourced from PubChem (CID 59646118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).