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

C24H34O11 — CID 24862328

IUPAC[(1S,2S,3S,4S,7S,8Z,11R,12S,13S,16R,17S)-2-acetyloxy-3,4,12,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate
SMILESCC(=O)O[C@@H]1C/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@]2(C)[C@@H]1O
InChIInChI=1S/C24H34O11/c1-11-9-14(33-12(2)25)18(28)21(4)8-7-15(27)22(5,30)17(21)19(34-13(3)26)24(32)16(10-11)35-20(29)23(24,6)31/h7-8,10,14-19,27-28,30-32H,9H2,1-6H3/b11-10-/t14-,15-,16+,17-,18-,19+,21+,22-,23-,24+/m1/s1
InChIKeyYTZFJBSCTCHJJN-IUCXHJHKSA-N
MW498.53 g/mol
LogP-0.73
Rot. Bonds2

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

[(1S,2S,3S,4S,7S,8Z,11R,12S,13S,16R,17S)-2-acetyloxy-3,4,12,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate (PubChem CID 24862328) has the molecular formula C24H34O11 and a molecular weight of 498.53 g/mol. Its IUPAC name is [(1S,2S,3S,4S,7S,8Z,11R,12S,13S,16R,17S)-2-acetyloxy-3,4,12,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S,4S,7S,8Z,11R,12S,13S,16R,17S)-2-acetyloxy-3,4,12,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate
PubChem CID24862328
Molecular FormulaC24H34O11
Molecular Weight498.53 g/mol
Exact Mass498.21
IUPAC Name[(1S,2S,3S,4S,7S,8Z,11R,12S,13S,16R,17S)-2-acetyloxy-3,4,12,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate
SMILESCC(=O)O[C@@H]1C/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@]2(C)[C@@H]1O
InChIInChI=1S/C24H34O11/c1-11-9-14(33-12(2)25)18(28)21(4)8-7-15(27)22(5,30)17(21)19(34-13(3)26)24(32)16(10-11)35-20(29)23(24,6)31/h7-8,10,14-19,27-28,30-32H,9H2,1-6H3/b11-10-/t14-,15-,16+,17-,18-,19+,21+,22-,23-,24+/m1/s1
InChIKeyYTZFJBSCTCHJJN-IUCXHJHKSA-N
XLogP-0.73
TPSA180.05 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 5-0.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4S,7S,8Z,11R,12S,13S,16R,17S)-2-acetyloxy-3,4,12,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate?
The IUPAC name of [(1S,2S,3S,4S,7S,8Z,11R,12S,13S,16R,17S)-2-acetyloxy-3,4,12,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate (CID 24862328) is [(1S,2S,3S,4S,7S,8Z,11R,12S,13S,16R,17S)-2-acetyloxy-3,4,12,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate.
What is the SMILES notation for [(1S,2S,3S,4S,7S,8Z,11R,12S,13S,16R,17S)-2-acetyloxy-3,4,12,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate?
The canonical SMILES for [(1S,2S,3S,4S,7S,8Z,11R,12S,13S,16R,17S)-2-acetyloxy-3,4,12,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate is CC(=O)O[C@@H]1C/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@]2(C)[C@@H]1O.
What is the InChIKey of [(1S,2S,3S,4S,7S,8Z,11R,12S,13S,16R,17S)-2-acetyloxy-3,4,12,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate?
The InChIKey is YTZFJBSCTCHJJN-IUCXHJHKSA-N. The full InChI is InChI=1S/C24H34O11/c1-11-9-14(33-12(2)25)18(28)21(4)8-7-15(27)22(5,30)17(21)19(34-13(3)26)24(32)16(10-11)35-20(29)23(24,6)31/h7-8,10,14-19,27-28,30-32H,9H2,1-6H3/b11-10-/t14-,15-,16+,17-,18-,19+,21+,22-,23-,24+/m1/s1.
What are the key properties of [(1S,2S,3S,4S,7S,8Z,11R,12S,13S,16R,17S)-2-acetyloxy-3,4,12,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate?
[(1S,2S,3S,4S,7S,8Z,11R,12S,13S,16R,17S)-2-acetyloxy-3,4,12,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate has a molecular weight of 498.53 g/mol, XLogP of -0.73, 2 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4S,7S,8Z,11R,12S,13S,16R,17S)-2-acetyloxy-3,4,12,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate is sourced from PubChem (CID 24862328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).