[(1S,3E,5R,7R,9R,15R,19R,23E,24S)-7-[2-[(2E,4E)-6,6-dimethylhepta-2,4-dienoxy]-2-oxoethyl]-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-methylidene-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate

C47H74O14 — CID 89003455

IUPAC[(1S,3E,5R,7R,9R,15R,19R,23E,24S)-7-[2-[(2E,4E)-6,6-dimethylhepta-2,4-dienoxy]-2-oxoethyl]-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-methylidene-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
SMILESC=C1C[C@H](O)CCOCC[C@@H]2C[C@H](CC(=O)OC/C=C/C=C/C(C)(C)C)O[C@H](/C=C\C(C)(C)[C@]3(O)OC(C/C(=C\C(=O)OC)[C@@H]3OC(=O)CCCCCCC)C[C@H](CO)O1)O2
InChIInChI=1S/C47H74O14/c1-9-10-11-12-14-17-40(50)60-44-34(28-41(51)54-8)27-38-30-39(32-48)57-33(2)26-35(49)19-24-55-25-20-36-29-37(31-42(52)56-23-16-13-15-21-45(3,4)5)59-43(58-36)18-22-46(6,7)47(44,53)61-38/h13,15-16,18,21-22,28,35-39,43-44,48-49,53H,2,9-12,14,17,19-20,23-27,29-32H2,1,3-8H3/b16-13+,21-15+,22-18-,34-28+/t35-,36-,37-,38?,39-,43-,44+,47-/m1/s1
InChIKeyPEAHKHAOSUWRCG-SBVLUPNUSA-N
MW863.09 g/mol
LogP6.85
Rot. Bonds14

About [(1S,3E,5R,7R,9R,15R,19R,23E,24S)-7-[2-[(2E,4E)-6,6-dimethylhepta-2,4-dienoxy]-2-oxoethyl]-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-methylidene-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate

[(1S,3E,5R,7R,9R,15R,19R,23E,24S)-7-[2-[(2E,4E)-6,6-dimethylhepta-2,4-dienoxy]-2-oxoethyl]-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-methylidene-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate (PubChem CID 89003455) has the molecular formula C47H74O14 and a molecular weight of 863.09 g/mol. Its IUPAC name is [(1S,3E,5R,7R,9R,15R,19R,23E,24S)-7-[2-[(2E,4E)-6,6-dimethylhepta-2,4-dienoxy]-2-oxoethyl]-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-methylidene-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate.

Molecular Properties

Compound Name[(1S,3E,5R,7R,9R,15R,19R,23E,24S)-7-[2-[(2E,4E)-6,6-dimethylhepta-2,4-dienoxy]-2-oxoethyl]-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-methylidene-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
PubChem CID89003455
Molecular FormulaC47H74O14
Molecular Weight863.09 g/mol
Exact Mass862.51
IUPAC Name[(1S,3E,5R,7R,9R,15R,19R,23E,24S)-7-[2-[(2E,4E)-6,6-dimethylhepta-2,4-dienoxy]-2-oxoethyl]-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-methylidene-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
SMILESC=C1C[C@H](O)CCOCC[C@@H]2C[C@H](CC(=O)OC/C=C/C=C/C(C)(C)C)O[C@H](/C=C\C(C)(C)[C@]3(O)OC(C/C(=C\C(=O)OC)[C@@H]3OC(=O)CCCCCCC)C[C@H](CO)O1)O2
InChIInChI=1S/C47H74O14/c1-9-10-11-12-14-17-40(50)60-44-34(28-41(51)54-8)27-38-30-39(32-48)57-33(2)26-35(49)19-24-55-25-20-36-29-37(31-42(52)56-23-16-13-15-21-45(3,4)5)59-43(58-36)18-22-46(6,7)47(44,53)61-38/h13,15-16,18,21-22,28,35-39,43-44,48-49,53H,2,9-12,14,17,19-20,23-27,29-32H2,1,3-8H3/b16-13+,21-15+,22-18-,34-28+/t35-,36-,37-,38?,39-,43-,44+,47-/m1/s1
InChIKeyPEAHKHAOSUWRCG-SBVLUPNUSA-N
XLogP6.85
TPSA185.74 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.09
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1S,3E,5R,7R,9R,15R,19R,23E,24S)-7-[2-[(2E,4E)-6,6-dimethylhepta-2,4-dienoxy]-2-oxoethyl]-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-methylidene-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate with MolForge

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Related Compounds

[(1S,5R,7R,15R,19R,21S,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-(2-oxo-2-prop-2-enoxyethyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
CID 90894529
[(1S,3E,5S,7S,9R,15R,19R,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 42602434
[(1S,3E,5S,7S,15R,19R,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 59786805
[(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
[(7R,11S,12S,15S,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-(2-oxo-2-prop-2-enoxyethyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
CID 123310287
[(1S,3Z,5S,9S,11S,15R,19R,21S,23E,24S)-11-tert-butyl-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
CID 23232670
[(5S,7S,11S,12S,15S,17R,21R)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-prop-2-enyl-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
CID 123216547
[(8Z,11S,12S,13E,15S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
CID 122403326
[(1S,3E,5S,9S,11S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-(4-phenylphenyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
CID 177430365
[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
CID 57327141
[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-5-ethylidene-1,11,21-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate;carbon dioxide
CID 157158036
[(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 6-(dimethylamino)hexanoate
CID 130359914

Frequently Asked Questions

What is the IUPAC name of [(1S,3E,5R,7R,9R,15R,19R,23E,24S)-7-[2-[(2E,4E)-6,6-dimethylhepta-2,4-dienoxy]-2-oxoethyl]-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-methylidene-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate?
The IUPAC name of [(1S,3E,5R,7R,9R,15R,19R,23E,24S)-7-[2-[(2E,4E)-6,6-dimethylhepta-2,4-dienoxy]-2-oxoethyl]-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-methylidene-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate (CID 89003455) is [(1S,3E,5R,7R,9R,15R,19R,23E,24S)-7-[2-[(2E,4E)-6,6-dimethylhepta-2,4-dienoxy]-2-oxoethyl]-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-methylidene-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,5R,7R,9R,15R,19R,23E,24S)-7-[2-[(2E,4E)-6,6-dimethylhepta-2,4-dienoxy]-2-oxoethyl]-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-methylidene-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate?
The canonical SMILES for [(1S,3E,5R,7R,9R,15R,19R,23E,24S)-7-[2-[(2E,4E)-6,6-dimethylhepta-2,4-dienoxy]-2-oxoethyl]-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-methylidene-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate is C=C1C[C@H](O)CCOCC[C@@H]2C[C@H](CC(=O)OC/C=C/C=C/C(C)(C)C)O[C@H](/C=C\C(C)(C)[C@]3(O)OC(C/C(=C\C(=O)OC)[C@@H]3OC(=O)CCCCCCC)C[C@H](CO)O1)O2.
What is the InChIKey of [(1S,3E,5R,7R,9R,15R,19R,23E,24S)-7-[2-[(2E,4E)-6,6-dimethylhepta-2,4-dienoxy]-2-oxoethyl]-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-methylidene-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate?
The InChIKey is PEAHKHAOSUWRCG-SBVLUPNUSA-N. The full InChI is InChI=1S/C47H74O14/c1-9-10-11-12-14-17-40(50)60-44-34(28-41(51)54-8)27-38-30-39(32-48)57-33(2)26-35(49)19-24-55-25-20-36-29-37(31-42(52)56-23-16-13-15-21-45(3,4)5)59-43(58-36)18-22-46(6,7)47(44,53)61-38/h13,15-16,18,21-22,28,35-39,43-44,48-49,53H,2,9-12,14,17,19-20,23-27,29-32H2,1,3-8H3/b16-13+,21-15+,22-18-,34-28+/t35-,36-,37-,38?,39-,43-,44+,47-/m1/s1.
What are the key properties of [(1S,3E,5R,7R,9R,15R,19R,23E,24S)-7-[2-[(2E,4E)-6,6-dimethylhepta-2,4-dienoxy]-2-oxoethyl]-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-methylidene-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate?
[(1S,3E,5R,7R,9R,15R,19R,23E,24S)-7-[2-[(2E,4E)-6,6-dimethylhepta-2,4-dienoxy]-2-oxoethyl]-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-methylidene-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate has a molecular weight of 863.09 g/mol, XLogP of 6.85, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3E,5R,7R,9R,15R,19R,23E,24S)-7-[2-[(2E,4E)-6,6-dimethylhepta-2,4-dienoxy]-2-oxoethyl]-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-methylidene-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate is sourced from PubChem (CID 89003455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).