[(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] 4-chlorobenzoate

C29H35ClO7 — CID 162652800

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] 4-chlorobenzoate
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)c1ccc(Cl)cc1
InChIInChI=1S/C29H35ClO7/c1-15-19-12-20(32)23-28(14-36-16(2)31)11-5-10-27(3,4)21(28)13-22(33)29(23,24(15)34)25(19)37-26(35)17-6-8-18(30)9-7-17/h6-9,19-23,25,32-33H,1,5,10-14H2,2-4H3/t19-,20+,21-,22-,23+,25-,28+,29-/m1/s1
InChIKeyZMRCVBDTQWBOIR-PGSPYRNJSA-N
MW531.05 g/mol
LogP4.13
Rot. Bonds4

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] 4-chlorobenzoate

[(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] 4-chlorobenzoate (PubChem CID 162652800) has the molecular formula C29H35ClO7 and a molecular weight of 531.05 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] 4-chlorobenzoate.

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] 4-chlorobenzoate
PubChem CID162652800
Molecular FormulaC29H35ClO7
Molecular Weight531.05 g/mol
Exact Mass530.21
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] 4-chlorobenzoate
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)c1ccc(Cl)cc1
InChIInChI=1S/C29H35ClO7/c1-15-19-12-20(32)23-28(14-36-16(2)31)11-5-10-27(3,4)21(28)13-22(33)29(23,24(15)34)25(19)37-26(35)17-6-8-18(30)9-7-17/h6-9,19-23,25,32-33H,1,5,10-14H2,2-4H3/t19-,20+,21-,22-,23+,25-,28+,29-/m1/s1
InChIKeyZMRCVBDTQWBOIR-PGSPYRNJSA-N
XLogP4.13
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.05
LogP ≤ 54.13
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] 4-chlorobenzoate 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] 4-chlorobenzoate?
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] 4-chlorobenzoate (CID 162652800) 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] 4-chlorobenzoate.
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] 4-chlorobenzoate?
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] 4-chlorobenzoate 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)c1ccc(Cl)cc1.
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] 4-chlorobenzoate?
The InChIKey is ZMRCVBDTQWBOIR-PGSPYRNJSA-N. The full InChI is InChI=1S/C29H35ClO7/c1-15-19-12-20(32)23-28(14-36-16(2)31)11-5-10-27(3,4)21(28)13-22(33)29(23,24(15)34)25(19)37-26(35)17-6-8-18(30)9-7-17/h6-9,19-23,25,32-33H,1,5,10-14H2,2-4H3/t19-,20+,21-,22-,23+,25-,28+,29-/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] 4-chlorobenzoate?
[(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] 4-chlorobenzoate has a molecular weight of 531.05 g/mol, XLogP of 4.13, 4 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] 4-chlorobenzoate is sourced from PubChem (CID 162652800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).