[(1S,4S,5S,6R,9S,10R,12R,14R)-4-acetyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl acetate

C24H32O7 — CID 58470972

IUPAC[(1S,4S,5S,6R,9S,10R,12R,14R)-4-acetyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl acetate
SMILESCC(=O)OCC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](OC(C)=O)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C24H32O7/c1-11-9-23-12(2)7-17-18(22(17,5)6)16(20(23)28)8-15(10-30-13(3)25)19(27)24(23,29)21(11)31-14(4)26/h8-9,12,16-19,21,27,29H,7,10H2,1-6H3/t12-,16+,17-,18+,19-,21+,23+,24+/m1/s1
InChIKeyRGLHFBHXXQNJMZ-CEBXZAHISA-N
MW432.51 g/mol
LogP1.96
Rot. Bonds3

About [(1S,4S,5S,6R,9S,10R,12R,14R)-4-acetyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl acetate

[(1S,4S,5S,6R,9S,10R,12R,14R)-4-acetyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl acetate (PubChem CID 58470972) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol. Its IUPAC name is [(1S,4S,5S,6R,9S,10R,12R,14R)-4-acetyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl acetate.

Molecular Properties

Compound Name[(1S,4S,5S,6R,9S,10R,12R,14R)-4-acetyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl acetate
PubChem CID58470972
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Name[(1S,4S,5S,6R,9S,10R,12R,14R)-4-acetyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl acetate
SMILESCC(=O)OCC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](OC(C)=O)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C24H32O7/c1-11-9-23-12(2)7-17-18(22(17,5)6)16(20(23)28)8-15(10-30-13(3)25)19(27)24(23,29)21(11)31-14(4)26/h8-9,12,16-19,21,27,29H,7,10H2,1-6H3/t12-,16+,17-,18+,19-,21+,23+,24+/m1/s1
InChIKeyRGLHFBHXXQNJMZ-CEBXZAHISA-N
XLogP1.96
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,4S,5S,6R,9S,10R,12R,14R)-4-acetyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl acetate 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,4S,5S,6R,9S,10R,12R,14R)-4-acetyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl acetate?
The IUPAC name of [(1S,4S,5S,6R,9S,10R,12R,14R)-4-acetyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl acetate (CID 58470972) is [(1S,4S,5S,6R,9S,10R,12R,14R)-4-acetyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl acetate.
What is the SMILES notation for [(1S,4S,5S,6R,9S,10R,12R,14R)-4-acetyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl acetate?
The canonical SMILES for [(1S,4S,5S,6R,9S,10R,12R,14R)-4-acetyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl acetate is CC(=O)OCC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](OC(C)=O)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@H]2C1(C)C.
What is the InChIKey of [(1S,4S,5S,6R,9S,10R,12R,14R)-4-acetyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl acetate?
The InChIKey is RGLHFBHXXQNJMZ-CEBXZAHISA-N. The full InChI is InChI=1S/C24H32O7/c1-11-9-23-12(2)7-17-18(22(17,5)6)16(20(23)28)8-15(10-30-13(3)25)19(27)24(23,29)21(11)31-14(4)26/h8-9,12,16-19,21,27,29H,7,10H2,1-6H3/t12-,16+,17-,18+,19-,21+,23+,24+/m1/s1.
What are the key properties of [(1S,4S,5S,6R,9S,10R,12R,14R)-4-acetyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl acetate?
[(1S,4S,5S,6R,9S,10R,12R,14R)-4-acetyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl acetate has a molecular weight of 432.51 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,6R,9S,10R,12R,14R)-4-acetyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl acetate is sourced from PubChem (CID 58470972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).