[(1R,3S,7S,8E,11S,12S,13E,15S,17R,21R,23S,25S)-11,21,25-trihydroxy-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

C38H60O14 — CID 25034441

IUPAC[(1R,3S,7S,8E,11S,12S,13E,15S,17R,21R,23S,25S)-11,21,25-trihydroxy-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
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)C[C@H](O)C[C@@H]3C[C@H](O)C[C@H](C[C@@H]4CCO[C@H](/C=C\C(C)(C)[C@]1(O)O2)O4)O3
InChIInChI=1S/C38H60O14/c1-5-6-7-8-9-10-32(42)51-36-24(16-33(43)46-4)15-30-22-31(23-39)49-34(44)20-26(41)19-28-17-25(40)18-29(48-28)21-27-12-14-47-35(50-27)11-13-37(2,3)38(36,45)52-30/h11,13,16,25-31,35-36,39-41,45H,5-10,12,14-15,17-23H2,1-4H3/b13-11-,24-16+/t25-,26+,27-,28-,29+,30-,31+,35-,36-,38+/m0/s1
InChIKeyJUZVEBCBEWIYGS-QBYKGGRGSA-N
MW740.88 g/mol
LogP3.30
Rot. Bonds9

About [(1R,3S,7S,8E,11S,12S,13E,15S,17R,21R,23S,25S)-11,21,25-trihydroxy-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

[(1R,3S,7S,8E,11S,12S,13E,15S,17R,21R,23S,25S)-11,21,25-trihydroxy-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 (PubChem CID 25034441) has the molecular formula C38H60O14 and a molecular weight of 740.88 g/mol. Its IUPAC name is [(1R,3S,7S,8E,11S,12S,13E,15S,17R,21R,23S,25S)-11,21,25-trihydroxy-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.

Molecular Properties

Compound Name[(1R,3S,7S,8E,11S,12S,13E,15S,17R,21R,23S,25S)-11,21,25-trihydroxy-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
PubChem CID25034441
Molecular FormulaC38H60O14
Molecular Weight740.88 g/mol
Exact Mass740.40
IUPAC Name[(1R,3S,7S,8E,11S,12S,13E,15S,17R,21R,23S,25S)-11,21,25-trihydroxy-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
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)C[C@H](O)C[C@@H]3C[C@H](O)C[C@H](C[C@@H]4CCO[C@H](/C=C\C(C)(C)[C@]1(O)O2)O4)O3
InChIInChI=1S/C38H60O14/c1-5-6-7-8-9-10-32(42)51-36-24(16-33(43)46-4)15-30-22-31(23-39)49-34(44)20-26(41)19-28-17-25(40)18-29(48-28)21-27-12-14-47-35(50-27)11-13-37(2,3)38(36,45)52-30/h11,13,16,25-31,35-36,39-41,45H,5-10,12,14-15,17-23H2,1-4H3/b13-11-,24-16+/t25-,26+,27-,28-,29+,30-,31+,35-,36-,38+/m0/s1
InChIKeyJUZVEBCBEWIYGS-QBYKGGRGSA-N
XLogP3.30
TPSA196.74 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.88
LogP ≤ 53.30
H-Bond Donors ≤ 54
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'}

Analyze [(1R,3S,7S,8E,11S,12S,13E,15S,17R,21R,23S,25S)-11,21,25-trihydroxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,7S,8E,11S,12S,13E,15S,17R,21R,23S,25S)-11,21,25-trihydroxy-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?
The IUPAC name of [(1R,3S,7S,8E,11S,12S,13E,15S,17R,21R,23S,25S)-11,21,25-trihydroxy-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 25034441) is [(1R,3S,7S,8E,11S,12S,13E,15S,17R,21R,23S,25S)-11,21,25-trihydroxy-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.
What is the SMILES notation for [(1R,3S,7S,8E,11S,12S,13E,15S,17R,21R,23S,25S)-11,21,25-trihydroxy-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?
The canonical SMILES for [(1R,3S,7S,8E,11S,12S,13E,15S,17R,21R,23S,25S)-11,21,25-trihydroxy-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 is CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)C[C@H](O)C[C@@H]3C[C@H](O)C[C@H](C[C@@H]4CCO[C@H](/C=C\C(C)(C)[C@]1(O)O2)O4)O3.
What is the InChIKey of [(1R,3S,7S,8E,11S,12S,13E,15S,17R,21R,23S,25S)-11,21,25-trihydroxy-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?
The InChIKey is JUZVEBCBEWIYGS-QBYKGGRGSA-N. The full InChI is InChI=1S/C38H60O14/c1-5-6-7-8-9-10-32(42)51-36-24(16-33(43)46-4)15-30-22-31(23-39)49-34(44)20-26(41)19-28-17-25(40)18-29(48-28)21-27-12-14-47-35(50-27)11-13-37(2,3)38(36,45)52-30/h11,13,16,25-31,35-36,39-41,45H,5-10,12,14-15,17-23H2,1-4H3/b13-11-,24-16+/t25-,26+,27-,28-,29+,30-,31+,35-,36-,38+/m0/s1.
What are the key properties of [(1R,3S,7S,8E,11S,12S,13E,15S,17R,21R,23S,25S)-11,21,25-trihydroxy-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?
[(1R,3S,7S,8E,11S,12S,13E,15S,17R,21R,23S,25S)-11,21,25-trihydroxy-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 has a molecular weight of 740.88 g/mol, XLogP of 3.30, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,7S,8E,11S,12S,13E,15S,17R,21R,23S,25S)-11,21,25-trihydroxy-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 is sourced from PubChem (CID 25034441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).