[(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-dimethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate

C40H62O15 — CID 25034089

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-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](OC(C)=O)C[C@H](C[C@@H]4CCO[C@H](/C=C\C(C)(C)[C@]1(O)O2)O4)O3
InChIInChI=1S/C40H62O15/c1-6-7-8-9-10-11-34(44)54-38-26(17-35(45)48-5)16-32-23-33(24-41)52-36(46)19-27(43)18-29-21-30(50-25(2)42)22-31(51-29)20-28-13-15-49-37(53-28)12-14-39(3,4)40(38,47)55-32/h12,14,17,27-33,37-38,41,43,47H,6-11,13,15-16,18-24H2,1-5H3/b14-12-,26-17+/t27-,28+,29-,30+,31+,32+,33-,37+,38+,40-/m1/s1
InChIKeyYSHCBKMYHUZGHC-PASREZDSSA-N
MW782.92 g/mol
LogP3.87
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-dimethyl-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-dimethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate (PubChem CID 25034089) has the molecular formula C40H62O15 and a molecular weight of 782.92 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-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[(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-dimethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
PubChem CID25034089
Molecular FormulaC40H62O15
Molecular Weight782.92 g/mol
Exact Mass782.41
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-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](OC(C)=O)C[C@H](C[C@@H]4CCO[C@H](/C=C\C(C)(C)[C@]1(O)O2)O4)O3
InChIInChI=1S/C40H62O15/c1-6-7-8-9-10-11-34(44)54-38-26(17-35(45)48-5)16-32-23-33(24-41)52-36(46)19-27(43)18-29-21-30(50-25(2)42)22-31(51-29)20-28-13-15-49-37(53-28)12-14-39(3,4)40(38,47)55-32/h12,14,17,27-33,37-38,41,43,47H,6-11,13,15-16,18-24H2,1-5H3/b14-12-,26-17+/t27-,28+,29-,30+,31+,32+,33-,37+,38+,40-/m1/s1
InChIKeyYSHCBKMYHUZGHC-PASREZDSSA-N
XLogP3.87
TPSA202.81 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.92
LogP ≤ 53.87
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-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 [(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-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 [(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-dimethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate (CID 25034089) 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-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 [(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-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 [(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-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](OC(C)=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 [(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-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 YSHCBKMYHUZGHC-PASREZDSSA-N. The full InChI is InChI=1S/C40H62O15/c1-6-7-8-9-10-11-34(44)54-38-26(17-35(45)48-5)16-32-23-33(24-41)52-36(46)19-27(43)18-29-21-30(50-25(2)42)22-31(51-29)20-28-13-15-49-37(53-28)12-14-39(3,4)40(38,47)55-32/h12,14,17,27-33,37-38,41,43,47H,6-11,13,15-16,18-24H2,1-5H3/b14-12-,26-17+/t27-,28+,29-,30+,31+,32+,33-,37+,38+,40-/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-dimethyl-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-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 782.92 g/mol, XLogP of 3.87, 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-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 25034089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).