[(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,12-diacetyloxy-3,4,11,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] acetate

C26H36O13 — CID 24862286

IUPAC[(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,12-diacetyloxy-3,4,11,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O)[C@@H](OC(C)=O)/C(C)=C\[C@@H]2OC(=O)[C@@](C)(O)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](O)C=C[C@]12C
InChIInChI=1S/C26H36O13/c1-11-10-16-26(35,25(7,34)22(32)39-16)21(38-14(4)29)19-23(5,9-8-15(30)24(19,6)33)20(37-13(3)28)17(31)18(11)36-12(2)27/h8-10,15-21,30-31,33-35H,1-7H3/b11-10-/t15-,16+,17-,18+,19-,20-,21+,23+,24-,25-,26+/m1/s1
InChIKeyBPTLBHIBVVUJOL-HVLXEMLISA-N
MW556.56 g/mol
LogP-1.19
Rot. Bonds3

About [(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,12-diacetyloxy-3,4,11,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] acetate

[(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,12-diacetyloxy-3,4,11,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] acetate (PubChem CID 24862286) has the molecular formula C26H36O13 and a molecular weight of 556.56 g/mol. Its IUPAC name is [(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,12-diacetyloxy-3,4,11,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,12-diacetyloxy-3,4,11,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] acetate
PubChem CID24862286
Molecular FormulaC26H36O13
Molecular Weight556.56 g/mol
Exact Mass556.22
IUPAC Name[(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,12-diacetyloxy-3,4,11,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O)[C@@H](OC(C)=O)/C(C)=C\[C@@H]2OC(=O)[C@@](C)(O)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](O)C=C[C@]12C
InChIInChI=1S/C26H36O13/c1-11-10-16-26(35,25(7,34)22(32)39-16)21(38-14(4)29)19-23(5,9-8-15(30)24(19,6)33)20(37-13(3)28)17(31)18(11)36-12(2)27/h8-10,15-21,30-31,33-35H,1-7H3/b11-10-/t15-,16+,17-,18+,19-,20-,21+,23+,24-,25-,26+/m1/s1
InChIKeyBPTLBHIBVVUJOL-HVLXEMLISA-N
XLogP-1.19
TPSA206.35 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.56
LogP ≤ 5-1.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,12-diacetyloxy-3,4,11,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,12-diacetyloxy-3,4,11,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] acetate?
The IUPAC name of [(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,12-diacetyloxy-3,4,11,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] acetate (CID 24862286) is [(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,12-diacetyloxy-3,4,11,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] acetate.
What is the SMILES notation for [(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,12-diacetyloxy-3,4,11,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] acetate?
The canonical SMILES for [(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,12-diacetyloxy-3,4,11,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] acetate is CC(=O)O[C@@H]1[C@H](O)[C@@H](OC(C)=O)/C(C)=C\[C@@H]2OC(=O)[C@@](C)(O)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](O)C=C[C@]12C.
What is the InChIKey of [(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,12-diacetyloxy-3,4,11,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] acetate?
The InChIKey is BPTLBHIBVVUJOL-HVLXEMLISA-N. The full InChI is InChI=1S/C26H36O13/c1-11-10-16-26(35,25(7,34)22(32)39-16)21(38-14(4)29)19-23(5,9-8-15(30)24(19,6)33)20(37-13(3)28)17(31)18(11)36-12(2)27/h8-10,15-21,30-31,33-35H,1-7H3/b11-10-/t15-,16+,17-,18+,19-,20-,21+,23+,24-,25-,26+/m1/s1.
What are the key properties of [(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,12-diacetyloxy-3,4,11,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] acetate?
[(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,12-diacetyloxy-3,4,11,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] acetate has a molecular weight of 556.56 g/mol, XLogP of -1.19, 3 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,12-diacetyloxy-3,4,11,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] acetate is sourced from PubChem (CID 24862286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).