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

C42H66O15 — CID 155559163

IUPAC[(1S,3S,7S,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11,21-dihydroxy-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](OC(C)=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/C42H66O15/c1-8-9-10-11-12-13-35(46)56-39-27(19-36(47)50-7)18-31-22-32(25-43)54-37(48)21-28(45)20-30-24-33(52-26(2)44)41(5,6)34(53-30)23-29-15-17-51-38(55-29)14-16-40(3,4)42(39,49)57-31/h14,16,19,28-34,38-39,43,45,49H,8-13,15,17-18,20-25H2,1-7H3/b16-14-,27-19+/t28-,29+,30-,31+,32-,33+,34+,38+,39+,42-/m1/s1
InChIKeyOYJXXGVKTYZFKY-VWZJBXHJSA-N
MW810.97 g/mol
LogP4.50
Rot. Bonds10

About [(1S,3S,7S,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11,21-dihydroxy-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)-25-acetyloxy-11,21-dihydroxy-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 155559163) has the molecular formula C42H66O15 and a molecular weight of 810.97 g/mol. Its IUPAC name is [(1S,3S,7S,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11,21-dihydroxy-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)-25-acetyloxy-11,21-dihydroxy-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 CID155559163
Molecular FormulaC42H66O15
Molecular Weight810.97 g/mol
Exact Mass810.44
IUPAC Name[(1S,3S,7S,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11,21-dihydroxy-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](OC(C)=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/C42H66O15/c1-8-9-10-11-12-13-35(46)56-39-27(19-36(47)50-7)18-31-22-32(25-43)54-37(48)21-28(45)20-30-24-33(52-26(2)44)41(5,6)34(53-30)23-29-15-17-51-38(55-29)14-16-40(3,4)42(39,49)57-31/h14,16,19,28-34,38-39,43,45,49H,8-13,15,17-18,20-25H2,1-7H3/b16-14-,27-19+/t28-,29+,30-,31+,32-,33+,34+,38+,39+,42-/m1/s1
InChIKeyOYJXXGVKTYZFKY-VWZJBXHJSA-N
XLogP4.50
TPSA202.81 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.97
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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)-25-acetyloxy-11,21-dihydroxy-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)-25-acetyloxy-11,21-dihydroxy-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)-25-acetyloxy-11,21-dihydroxy-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 155559163) is [(1S,3S,7S,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11,21-dihydroxy-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)-25-acetyloxy-11,21-dihydroxy-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)-25-acetyloxy-11,21-dihydroxy-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](OC(C)=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)-25-acetyloxy-11,21-dihydroxy-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 OYJXXGVKTYZFKY-VWZJBXHJSA-N. The full InChI is InChI=1S/C42H66O15/c1-8-9-10-11-12-13-35(46)56-39-27(19-36(47)50-7)18-31-22-32(25-43)54-37(48)21-28(45)20-30-24-33(52-26(2)44)41(5,6)34(53-30)23-29-15-17-51-38(55-29)14-16-40(3,4)42(39,49)57-31/h14,16,19,28-34,38-39,43,45,49H,8-13,15,17-18,20-25H2,1-7H3/b16-14-,27-19+/t28-,29+,30-,31+,32-,33+,34+,38+,39+,42-/m1/s1.
What are the key properties of [(1S,3S,7S,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11,21-dihydroxy-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)-25-acetyloxy-11,21-dihydroxy-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 810.97 g/mol, XLogP of 4.50, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,7S,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11,21-dihydroxy-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 155559163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).