[(1R,2R,4S,5S,9R,10S,12S,13R,14S,16R)-2,12,16-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate

C22H34O7 — CID 11560591

IUPAC[(1R,2R,4S,5S,9R,10S,12S,13R,14S,16R)-2,12,16-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@@H]1C[C@@H](O)[C@@]13C(=O)[C@H](CO)[C@@H]([C@H]1O)[C@@H](O)C[C@@H]23
InChIInChI=1S/C22H34O7/c1-11(24)29-10-20(2)5-4-6-21(3)14(20)8-16(26)22-15(21)7-13(25)17(19(22)28)12(9-23)18(22)27/h12-17,19,23,25-26,28H,4-10H2,1-3H3/t12-,13+,14-,15+,16-,17-,19-,20-,21-,22+/m1/s1
InChIKeyORSUIUGZTSBDDK-LDNCEZQRSA-N
MW410.51 g/mol
LogP0.66
Rot. Bonds3

About [(1R,2R,4S,5S,9R,10S,12S,13R,14S,16R)-2,12,16-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate

[(1R,2R,4S,5S,9R,10S,12S,13R,14S,16R)-2,12,16-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate (PubChem CID 11560591) has the molecular formula C22H34O7 and a molecular weight of 410.51 g/mol. Its IUPAC name is [(1R,2R,4S,5S,9R,10S,12S,13R,14S,16R)-2,12,16-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,4S,5S,9R,10S,12S,13R,14S,16R)-2,12,16-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
PubChem CID11560591
Molecular FormulaC22H34O7
Molecular Weight410.51 g/mol
Exact Mass410.23
IUPAC Name[(1R,2R,4S,5S,9R,10S,12S,13R,14S,16R)-2,12,16-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@@H]1C[C@@H](O)[C@@]13C(=O)[C@H](CO)[C@@H]([C@H]1O)[C@@H](O)C[C@@H]23
InChIInChI=1S/C22H34O7/c1-11(24)29-10-20(2)5-4-6-21(3)14(20)8-16(26)22-15(21)7-13(25)17(19(22)28)12(9-23)18(22)27/h12-17,19,23,25-26,28H,4-10H2,1-3H3/t12-,13+,14-,15+,16-,17-,19-,20-,21-,22+/m1/s1
InChIKeyORSUIUGZTSBDDK-LDNCEZQRSA-N
XLogP0.66
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(1R,2R,4S,5S,9R,10S,12S,13R,14S,16R)-2,12,16-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5S,9R,10S,12S,13R,14S,16R)-2,12,16-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate?
The IUPAC name of [(1R,2R,4S,5S,9R,10S,12S,13R,14S,16R)-2,12,16-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate (CID 11560591) is [(1R,2R,4S,5S,9R,10S,12S,13R,14S,16R)-2,12,16-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate.
What is the SMILES notation for [(1R,2R,4S,5S,9R,10S,12S,13R,14S,16R)-2,12,16-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate?
The canonical SMILES for [(1R,2R,4S,5S,9R,10S,12S,13R,14S,16R)-2,12,16-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate is CC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@@H]1C[C@@H](O)[C@@]13C(=O)[C@H](CO)[C@@H]([C@H]1O)[C@@H](O)C[C@@H]23.
What is the InChIKey of [(1R,2R,4S,5S,9R,10S,12S,13R,14S,16R)-2,12,16-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate?
The InChIKey is ORSUIUGZTSBDDK-LDNCEZQRSA-N. The full InChI is InChI=1S/C22H34O7/c1-11(24)29-10-20(2)5-4-6-21(3)14(20)8-16(26)22-15(21)7-13(25)17(19(22)28)12(9-23)18(22)27/h12-17,19,23,25-26,28H,4-10H2,1-3H3/t12-,13+,14-,15+,16-,17-,19-,20-,21-,22+/m1/s1.
What are the key properties of [(1R,2R,4S,5S,9R,10S,12S,13R,14S,16R)-2,12,16-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate?
[(1R,2R,4S,5S,9R,10S,12S,13R,14S,16R)-2,12,16-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate has a molecular weight of 410.51 g/mol, XLogP of 0.66, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,5S,9R,10S,12S,13R,14S,16R)-2,12,16-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate is sourced from PubChem (CID 11560591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).