[(1S,3S,7S,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate

C40H64O14 — CID 155555714

IUPAC[(1S,3S,7S,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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)(C)[C@H](C[C@@H]4CCO[C@H](/C=C\C(C)(C)[C@]1(O)O2)O4)O3
InChIInChI=1S/C40H64O14/c1-7-8-9-10-11-12-33(44)53-37-25(18-34(45)48-6)17-29-21-30(24-41)51-35(46)20-26(42)19-28-22-31(43)39(4,5)32(50-28)23-27-14-16-49-36(52-27)13-15-38(2,3)40(37,47)54-29/h13,15,18,26-32,36-37,41-43,47H,7-12,14,16-17,19-24H2,1-6H3/b15-13-,25-18+/t26-,27+,28-,29+,30-,31+,32+,36+,37+,40-/m1/s1
InChIKeyBXGGQKILBYQKRA-AXMFLQPESA-N
MW768.94 g/mol
LogP3.93
Rot. Bonds9

About [(1S,3S,7S,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate

[(1S,3S,7S,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate (PubChem CID 155555714) has the molecular formula C40H64O14 and a molecular weight of 768.94 g/mol. Its IUPAC name is [(1S,3S,7S,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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[(1S,3S,7S,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
PubChem CID155555714
Molecular FormulaC40H64O14
Molecular Weight768.94 g/mol
Exact Mass768.43
IUPAC Name[(1S,3S,7S,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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)(C)[C@H](C[C@@H]4CCO[C@H](/C=C\C(C)(C)[C@]1(O)O2)O4)O3
InChIInChI=1S/C40H64O14/c1-7-8-9-10-11-12-33(44)53-37-25(18-34(45)48-6)17-29-21-30(24-41)51-35(46)20-26(42)19-28-22-31(43)39(4,5)32(50-28)23-27-14-16-49-36(52-27)13-15-38(2,3)40(37,47)54-29/h13,15,18,26-32,36-37,41-43,47H,7-12,14,16-17,19-24H2,1-6H3/b15-13-,25-18+/t26-,27+,28-,29+,30-,31+,32+,36+,37+,40-/m1/s1
InChIKeyBXGGQKILBYQKRA-AXMFLQPESA-N
XLogP3.93
TPSA196.74 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.94
LogP ≤ 53.93
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 [(1S,3S,7S,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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 [(1S,3S,7S,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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 [(1S,3S,7S,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate (CID 155555714) is [(1S,3S,7S,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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 [(1S,3S,7S,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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 [(1S,3S,7S,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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)(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 [(1S,3S,7S,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
The InChIKey is BXGGQKILBYQKRA-AXMFLQPESA-N. The full InChI is InChI=1S/C40H64O14/c1-7-8-9-10-11-12-33(44)53-37-25(18-34(45)48-6)17-29-21-30(24-41)51-35(46)20-26(42)19-28-22-31(43)39(4,5)32(50-28)23-27-14-16-49-36(52-27)13-15-38(2,3)40(37,47)54-29/h13,15,18,26-32,36-37,41-43,47H,7-12,14,16-17,19-24H2,1-6H3/b15-13-,25-18+/t26-,27+,28-,29+,30-,31+,32+,36+,37+,40-/m1/s1.
What are the key properties of [(1S,3S,7S,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
[(1S,3S,7S,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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 768.94 g/mol, XLogP of 3.93, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,7S,8E,11S,12S,13E,15S,17R,21R,23R,25S)-11,21,25-trihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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 155555714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).