[(1R,3E,5R,7S,11R,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] 2-phenylacetate

C36H42O6 — CID 118737210

IUPAC[(1R,3E,5R,7S,11R,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] 2-phenylacetate
SMILESC=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](OC(=O)Cc4ccccc4)[C@@H]3[C@H]1OC(=O)Cc1ccccc1)C2(C)C
InChIInChI=1S/C36H42O6/c1-22-16-17-27-28(35(27,4)5)18-23(2)34(39)36(40)21-24(3)33(42-30(38)20-26-14-10-7-11-15-26)31(36)32(22)41-29(37)19-25-12-8-6-9-13-25/h6-15,18,24,27-28,31-33,40H,1,16-17,19-21H2,2-5H3/b23-18+/t24-,27-,28+,31-,32-,33-,36+/m0/s1
InChIKeyQNLAWXBDHBVLPK-WSFLWUFGSA-N
MW570.73 g/mol
LogP5.82
Rot. Bonds6

About [(1R,3E,5R,7S,11R,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] 2-phenylacetate

[(1R,3E,5R,7S,11R,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] 2-phenylacetate (PubChem CID 118737210) has the molecular formula C36H42O6 and a molecular weight of 570.73 g/mol. Its IUPAC name is [(1R,3E,5R,7S,11R,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] 2-phenylacetate.

Molecular Properties

Compound Name[(1R,3E,5R,7S,11R,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] 2-phenylacetate
PubChem CID118737210
Molecular FormulaC36H42O6
Molecular Weight570.73 g/mol
Exact Mass570.30
IUPAC Name[(1R,3E,5R,7S,11R,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] 2-phenylacetate
SMILESC=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](OC(=O)Cc4ccccc4)[C@@H]3[C@H]1OC(=O)Cc1ccccc1)C2(C)C
InChIInChI=1S/C36H42O6/c1-22-16-17-27-28(35(27,4)5)18-23(2)34(39)36(40)21-24(3)33(42-30(38)20-26-14-10-7-11-15-26)31(36)32(22)41-29(37)19-25-12-8-6-9-13-25/h6-15,18,24,27-28,31-33,40H,1,16-17,19-21H2,2-5H3/b23-18+/t24-,27-,28+,31-,32-,33-,36+/m0/s1
InChIKeyQNLAWXBDHBVLPK-WSFLWUFGSA-N
XLogP5.82
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,3E,5R,7S,11R,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] 2-phenylacetate 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 [(1R,3E,5R,7S,11R,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] 2-phenylacetate?
The IUPAC name of [(1R,3E,5R,7S,11R,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] 2-phenylacetate (CID 118737210) is [(1R,3E,5R,7S,11R,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] 2-phenylacetate.
What is the SMILES notation for [(1R,3E,5R,7S,11R,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] 2-phenylacetate?
The canonical SMILES for [(1R,3E,5R,7S,11R,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] 2-phenylacetate is C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](OC(=O)Cc4ccccc4)[C@@H]3[C@H]1OC(=O)Cc1ccccc1)C2(C)C.
What is the InChIKey of [(1R,3E,5R,7S,11R,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] 2-phenylacetate?
The InChIKey is QNLAWXBDHBVLPK-WSFLWUFGSA-N. The full InChI is InChI=1S/C36H42O6/c1-22-16-17-27-28(35(27,4)5)18-23(2)34(39)36(40)21-24(3)33(42-30(38)20-26-14-10-7-11-15-26)31(36)32(22)41-29(37)19-25-12-8-6-9-13-25/h6-15,18,24,27-28,31-33,40H,1,16-17,19-21H2,2-5H3/b23-18+/t24-,27-,28+,31-,32-,33-,36+/m0/s1.
What are the key properties of [(1R,3E,5R,7S,11R,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] 2-phenylacetate?
[(1R,3E,5R,7S,11R,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] 2-phenylacetate has a molecular weight of 570.73 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3E,5R,7S,11R,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] 2-phenylacetate is sourced from PubChem (CID 118737210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).