[(1S,2S,6R,10S,11S,14R,15R)-13-acetyloxy-1,6-dihydroxy-14-methoxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2,2-dimethylpropanoate

C28H40O8 — CID 173475951

IUPAC[(1S,2S,6R,10S,11S,14R,15R)-13-acetyloxy-1,6-dihydroxy-14-methoxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2,2-dimethylpropanoate
SMILESCO[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(COC(=O)C(C)(C)C)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@H]2C(C)(C)C12OC(C)=O
InChIInChI=1S/C28H40O8/c1-14-10-19-26(32,21(14)30)12-17(13-35-23(31)24(4,5)6)11-18-20-25(7,8)28(20,36-16(3)29)22(34-9)15(2)27(18,19)33/h10-11,15,18-20,22,32-33H,12-13H2,1-9H3/t15-,18+,19-,20+,22-,26-,27-,28?/m1/s1
InChIKeyYAIKBNFNBFJZNO-FKVTWDJWSA-N
MW504.62 g/mol
LogP2.75
Rot. Bonds4

About [(1S,2S,6R,10S,11S,14R,15R)-13-acetyloxy-1,6-dihydroxy-14-methoxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2,2-dimethylpropanoate

[(1S,2S,6R,10S,11S,14R,15R)-13-acetyloxy-1,6-dihydroxy-14-methoxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2,2-dimethylpropanoate (PubChem CID 173475951) has the molecular formula C28H40O8 and a molecular weight of 504.62 g/mol. Its IUPAC name is [(1S,2S,6R,10S,11S,14R,15R)-13-acetyloxy-1,6-dihydroxy-14-methoxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,2S,6R,10S,11S,14R,15R)-13-acetyloxy-1,6-dihydroxy-14-methoxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2,2-dimethylpropanoate
PubChem CID173475951
Molecular FormulaC28H40O8
Molecular Weight504.62 g/mol
Exact Mass504.27
IUPAC Name[(1S,2S,6R,10S,11S,14R,15R)-13-acetyloxy-1,6-dihydroxy-14-methoxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2,2-dimethylpropanoate
SMILESCO[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(COC(=O)C(C)(C)C)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@H]2C(C)(C)C12OC(C)=O
InChIInChI=1S/C28H40O8/c1-14-10-19-26(32,21(14)30)12-17(13-35-23(31)24(4,5)6)11-18-20-25(7,8)28(20,36-16(3)29)22(34-9)15(2)27(18,19)33/h10-11,15,18-20,22,32-33H,12-13H2,1-9H3/t15-,18+,19-,20+,22-,26-,27-,28?/m1/s1
InChIKeyYAIKBNFNBFJZNO-FKVTWDJWSA-N
XLogP2.75
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2S,6R,10S,11S,14R,15R)-13-acetyloxy-1,6-dihydroxy-14-methoxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,10S,11S,14R,15R)-13-acetyloxy-1,6-dihydroxy-14-methoxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1S,2S,6R,10S,11S,14R,15R)-13-acetyloxy-1,6-dihydroxy-14-methoxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2,2-dimethylpropanoate (CID 173475951) is [(1S,2S,6R,10S,11S,14R,15R)-13-acetyloxy-1,6-dihydroxy-14-methoxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,2S,6R,10S,11S,14R,15R)-13-acetyloxy-1,6-dihydroxy-14-methoxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,2S,6R,10S,11S,14R,15R)-13-acetyloxy-1,6-dihydroxy-14-methoxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2,2-dimethylpropanoate is CO[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(COC(=O)C(C)(C)C)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@H]2C(C)(C)C12OC(C)=O.
What is the InChIKey of [(1S,2S,6R,10S,11S,14R,15R)-13-acetyloxy-1,6-dihydroxy-14-methoxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2,2-dimethylpropanoate?
The InChIKey is YAIKBNFNBFJZNO-FKVTWDJWSA-N. The full InChI is InChI=1S/C28H40O8/c1-14-10-19-26(32,21(14)30)12-17(13-35-23(31)24(4,5)6)11-18-20-25(7,8)28(20,36-16(3)29)22(34-9)15(2)27(18,19)33/h10-11,15,18-20,22,32-33H,12-13H2,1-9H3/t15-,18+,19-,20+,22-,26-,27-,28?/m1/s1.
What are the key properties of [(1S,2S,6R,10S,11S,14R,15R)-13-acetyloxy-1,6-dihydroxy-14-methoxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2,2-dimethylpropanoate?
[(1S,2S,6R,10S,11S,14R,15R)-13-acetyloxy-1,6-dihydroxy-14-methoxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2,2-dimethylpropanoate has a molecular weight of 504.62 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,10S,11S,14R,15R)-13-acetyloxy-1,6-dihydroxy-14-methoxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 173475951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).