[(1S,6E,9S,10S,11E,13S,15R,16R,20R,22R,24S)-24-acetyloxy-1,9,15,20-tetrahydroxy-11-(2-methoxy-2-oxoethylidene)-8,8,16,25,25-pentamethyl-5,18-dioxo-4,17,26,27-tetraoxatricyclo[20.3.1.19,13]heptacos-6-en-10-yl] octanoate

C41H64O16 — CID 122178936

IUPAC[(1S,6E,9S,10S,11E,13S,15R,16R,20R,22R,24S)-24-acetyloxy-1,9,15,20-tetrahydroxy-11-(2-methoxy-2-oxoethylidene)-8,8,16,25,25-pentamethyl-5,18-dioxo-4,17,26,27-tetraoxatricyclo[20.3.1.19,13]heptacos-6-en-10-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@@H](O)[C@@H](C)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(CCOC(=O)/C=C/C(C)(C)[C@]1(O)O2)O3
InChIInChI=1S/C41H64O16/c1-9-10-11-12-13-14-34(46)55-37-27(20-35(47)51-8)19-29-23-31(44)25(2)53-36(48)22-28(43)21-30-24-32(54-26(3)42)39(6,7)40(49,56-30)17-18-52-33(45)15-16-38(4,5)41(37,50)57-29/h15-16,20,25,28-32,37,43-44,49-50H,9-14,17-19,21-24H2,1-8H3/b16-15+,27-20+/t25-,28-,29+,30-,31-,32+,37+,40+,41-/m1/s1
InChIKeyPQBVVDHIRPICTK-RSTZBYGASA-N
MW812.95 g/mol
LogP3.62
Rot. Bonds9

About [(1S,6E,9S,10S,11E,13S,15R,16R,20R,22R,24S)-24-acetyloxy-1,9,15,20-tetrahydroxy-11-(2-methoxy-2-oxoethylidene)-8,8,16,25,25-pentamethyl-5,18-dioxo-4,17,26,27-tetraoxatricyclo[20.3.1.19,13]heptacos-6-en-10-yl] octanoate

[(1S,6E,9S,10S,11E,13S,15R,16R,20R,22R,24S)-24-acetyloxy-1,9,15,20-tetrahydroxy-11-(2-methoxy-2-oxoethylidene)-8,8,16,25,25-pentamethyl-5,18-dioxo-4,17,26,27-tetraoxatricyclo[20.3.1.19,13]heptacos-6-en-10-yl] octanoate (PubChem CID 122178936) has the molecular formula C41H64O16 and a molecular weight of 812.95 g/mol. Its IUPAC name is [(1S,6E,9S,10S,11E,13S,15R,16R,20R,22R,24S)-24-acetyloxy-1,9,15,20-tetrahydroxy-11-(2-methoxy-2-oxoethylidene)-8,8,16,25,25-pentamethyl-5,18-dioxo-4,17,26,27-tetraoxatricyclo[20.3.1.19,13]heptacos-6-en-10-yl] octanoate.

Molecular Properties

Compound Name[(1S,6E,9S,10S,11E,13S,15R,16R,20R,22R,24S)-24-acetyloxy-1,9,15,20-tetrahydroxy-11-(2-methoxy-2-oxoethylidene)-8,8,16,25,25-pentamethyl-5,18-dioxo-4,17,26,27-tetraoxatricyclo[20.3.1.19,13]heptacos-6-en-10-yl] octanoate
PubChem CID122178936
Molecular FormulaC41H64O16
Molecular Weight812.95 g/mol
Exact Mass812.42
IUPAC Name[(1S,6E,9S,10S,11E,13S,15R,16R,20R,22R,24S)-24-acetyloxy-1,9,15,20-tetrahydroxy-11-(2-methoxy-2-oxoethylidene)-8,8,16,25,25-pentamethyl-5,18-dioxo-4,17,26,27-tetraoxatricyclo[20.3.1.19,13]heptacos-6-en-10-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@@H](O)[C@@H](C)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(CCOC(=O)/C=C/C(C)(C)[C@]1(O)O2)O3
InChIInChI=1S/C41H64O16/c1-9-10-11-12-13-14-34(46)55-37-27(20-35(47)51-8)19-29-23-31(44)25(2)53-36(48)22-28(43)21-30-24-32(54-26(3)42)39(6,7)40(49,56-30)17-18-52-33(45)15-16-38(4,5)41(37,50)57-29/h15-16,20,25,28-32,37,43-44,49-50H,9-14,17-19,21-24H2,1-8H3/b16-15+,27-20+/t25-,28-,29+,30-,31-,32+,37+,40+,41-/m1/s1
InChIKeyPQBVVDHIRPICTK-RSTZBYGASA-N
XLogP3.62
TPSA230.88 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.95
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,6E,9S,10S,11E,13S,15R,16R,20R,22R,24S)-24-acetyloxy-1,9,15,20-tetrahydroxy-11-(2-methoxy-2-oxoethylidene)-8,8,16,25,25-pentamethyl-5,18-dioxo-4,17,26,27-tetraoxatricyclo[20.3.1.19,13]heptacos-6-en-10-yl] octanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,6E,9S,10S,11E,13S,15R,16R,20R,22R,24S)-24-acetyloxy-1,9,15,20-tetrahydroxy-11-(2-methoxy-2-oxoethylidene)-8,8,16,25,25-pentamethyl-5,18-dioxo-4,17,26,27-tetraoxatricyclo[20.3.1.19,13]heptacos-6-en-10-yl] octanoate?
The IUPAC name of [(1S,6E,9S,10S,11E,13S,15R,16R,20R,22R,24S)-24-acetyloxy-1,9,15,20-tetrahydroxy-11-(2-methoxy-2-oxoethylidene)-8,8,16,25,25-pentamethyl-5,18-dioxo-4,17,26,27-tetraoxatricyclo[20.3.1.19,13]heptacos-6-en-10-yl] octanoate (CID 122178936) is [(1S,6E,9S,10S,11E,13S,15R,16R,20R,22R,24S)-24-acetyloxy-1,9,15,20-tetrahydroxy-11-(2-methoxy-2-oxoethylidene)-8,8,16,25,25-pentamethyl-5,18-dioxo-4,17,26,27-tetraoxatricyclo[20.3.1.19,13]heptacos-6-en-10-yl] octanoate.
What is the SMILES notation for [(1S,6E,9S,10S,11E,13S,15R,16R,20R,22R,24S)-24-acetyloxy-1,9,15,20-tetrahydroxy-11-(2-methoxy-2-oxoethylidene)-8,8,16,25,25-pentamethyl-5,18-dioxo-4,17,26,27-tetraoxatricyclo[20.3.1.19,13]heptacos-6-en-10-yl] octanoate?
The canonical SMILES for [(1S,6E,9S,10S,11E,13S,15R,16R,20R,22R,24S)-24-acetyloxy-1,9,15,20-tetrahydroxy-11-(2-methoxy-2-oxoethylidene)-8,8,16,25,25-pentamethyl-5,18-dioxo-4,17,26,27-tetraoxatricyclo[20.3.1.19,13]heptacos-6-en-10-yl] octanoate is CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@@H](O)[C@@H](C)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(CCOC(=O)/C=C/C(C)(C)[C@]1(O)O2)O3.
What is the InChIKey of [(1S,6E,9S,10S,11E,13S,15R,16R,20R,22R,24S)-24-acetyloxy-1,9,15,20-tetrahydroxy-11-(2-methoxy-2-oxoethylidene)-8,8,16,25,25-pentamethyl-5,18-dioxo-4,17,26,27-tetraoxatricyclo[20.3.1.19,13]heptacos-6-en-10-yl] octanoate?
The InChIKey is PQBVVDHIRPICTK-RSTZBYGASA-N. The full InChI is InChI=1S/C41H64O16/c1-9-10-11-12-13-14-34(46)55-37-27(20-35(47)51-8)19-29-23-31(44)25(2)53-36(48)22-28(43)21-30-24-32(54-26(3)42)39(6,7)40(49,56-30)17-18-52-33(45)15-16-38(4,5)41(37,50)57-29/h15-16,20,25,28-32,37,43-44,49-50H,9-14,17-19,21-24H2,1-8H3/b16-15+,27-20+/t25-,28-,29+,30-,31-,32+,37+,40+,41-/m1/s1.
What are the key properties of [(1S,6E,9S,10S,11E,13S,15R,16R,20R,22R,24S)-24-acetyloxy-1,9,15,20-tetrahydroxy-11-(2-methoxy-2-oxoethylidene)-8,8,16,25,25-pentamethyl-5,18-dioxo-4,17,26,27-tetraoxatricyclo[20.3.1.19,13]heptacos-6-en-10-yl] octanoate?
[(1S,6E,9S,10S,11E,13S,15R,16R,20R,22R,24S)-24-acetyloxy-1,9,15,20-tetrahydroxy-11-(2-methoxy-2-oxoethylidene)-8,8,16,25,25-pentamethyl-5,18-dioxo-4,17,26,27-tetraoxatricyclo[20.3.1.19,13]heptacos-6-en-10-yl] octanoate has a molecular weight of 812.95 g/mol, XLogP of 3.62, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6E,9S,10S,11E,13S,15R,16R,20R,22R,24S)-24-acetyloxy-1,9,15,20-tetrahydroxy-11-(2-methoxy-2-oxoethylidene)-8,8,16,25,25-pentamethyl-5,18-dioxo-4,17,26,27-tetraoxatricyclo[20.3.1.19,13]heptacos-6-en-10-yl] octanoate is sourced from PubChem (CID 122178936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).