[(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-phenylpropanoate

C31H40O7 — CID 162643232

IUPAC[(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-phenylpropanoate
SMILESC=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CCC[C@@]4(COC(C)=O)[C@@H]2[C@@H](O)C[C@H]1[C@H]3OC(=O)CCc1ccccc1
InChIInChI=1S/C31H40O7/c1-18-21-15-22(33)26-30(17-37-19(2)32)14-8-13-29(3,4)23(30)16-24(34)31(26,27(18)36)28(21)38-25(35)12-11-20-9-6-5-7-10-20/h5-7,9-10,21-24,26,28,33-34H,1,8,11-17H2,2-4H3/t21-,22+,23-,24-,26+,28-,30+,31-/m1/s1
InChIKeyJXDJGTOCYYYYDR-WHYXOBIFSA-N
MW524.65 g/mol
LogP3.79
Rot. Bonds6

About [(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-phenylpropanoate

[(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-phenylpropanoate (PubChem CID 162643232) has the molecular formula C31H40O7 and a molecular weight of 524.65 g/mol. Its IUPAC name is [(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-phenylpropanoate
PubChem CID162643232
Molecular FormulaC31H40O7
Molecular Weight524.65 g/mol
Exact Mass524.28
IUPAC Name[(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-phenylpropanoate
SMILESC=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CCC[C@@]4(COC(C)=O)[C@@H]2[C@@H](O)C[C@H]1[C@H]3OC(=O)CCc1ccccc1
InChIInChI=1S/C31H40O7/c1-18-21-15-22(33)26-30(17-37-19(2)32)14-8-13-29(3,4)23(30)16-24(34)31(26,27(18)36)28(21)38-25(35)12-11-20-9-6-5-7-10-20/h5-7,9-10,21-24,26,28,33-34H,1,8,11-17H2,2-4H3/t21-,22+,23-,24-,26+,28-,30+,31-/m1/s1
InChIKeyJXDJGTOCYYYYDR-WHYXOBIFSA-N
XLogP3.79
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.65
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-phenylpropanoate?
The IUPAC name of [(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-phenylpropanoate (CID 162643232) is [(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-phenylpropanoate.
What is the SMILES notation for [(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-phenylpropanoate?
The canonical SMILES for [(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-phenylpropanoate is C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CCC[C@@]4(COC(C)=O)[C@@H]2[C@@H](O)C[C@H]1[C@H]3OC(=O)CCc1ccccc1.
What is the InChIKey of [(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-phenylpropanoate?
The InChIKey is JXDJGTOCYYYYDR-WHYXOBIFSA-N. The full InChI is InChI=1S/C31H40O7/c1-18-21-15-22(33)26-30(17-37-19(2)32)14-8-13-29(3,4)23(30)16-24(34)31(26,27(18)36)28(21)38-25(35)12-11-20-9-6-5-7-10-20/h5-7,9-10,21-24,26,28,33-34H,1,8,11-17H2,2-4H3/t21-,22+,23-,24-,26+,28-,30+,31-/m1/s1.
What are the key properties of [(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-phenylpropanoate?
[(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-phenylpropanoate has a molecular weight of 524.65 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-phenylpropanoate is sourced from PubChem (CID 162643232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).