[(1R,2R,4S,6S,8S,9S,12S,13S,14S,16S,19S)-6,9,14-trihydroxy-10,14-dimethyl-5-methylidene-18-oxo-7,17,20-trioxahexacyclo[11.5.1.19,12.01,12.04,8.016,19]icos-10-en-2-yl] acetate

C22H26O9 — CID 11201358

IUPAC[(1R,2R,4S,6S,8S,9S,12S,13S,14S,16S,19S)-6,9,14-trihydroxy-10,14-dimethyl-5-methylidene-18-oxo-7,17,20-trioxahexacyclo[11.5.1.19,12.01,12.04,8.016,19]icos-10-en-2-yl] acetate
SMILESC=C1[C@H](O)O[C@@H]2[C@@H]1C[C@H](OC(C)=O)[C@]13C(=O)O[C@H]4C[C@](C)(O)[C@H]([C@H]41)[C@@]31C=C(C)[C@]2(O)O1
InChIInChI=1S/C22H26O9/c1-8-6-20-15-14-12(7-19(15,4)26)29-18(25)21(14,20)13(28-10(3)23)5-11-9(2)17(24)30-16(11)22(8,27)31-20/h6,11-17,24,26-27H,2,5,7H2,1,3-4H3/t11-,12+,13+,14+,15+,16-,17-,19+,20+,21-,22+/m1/s1
InChIKeyBILSMHBWRCOPGJ-HRRUFPIJSA-N
MW434.44 g/mol
LogP-0.07
Rot. Bonds1

About [(1R,2R,4S,6S,8S,9S,12S,13S,14S,16S,19S)-6,9,14-trihydroxy-10,14-dimethyl-5-methylidene-18-oxo-7,17,20-trioxahexacyclo[11.5.1.19,12.01,12.04,8.016,19]icos-10-en-2-yl] acetate

[(1R,2R,4S,6S,8S,9S,12S,13S,14S,16S,19S)-6,9,14-trihydroxy-10,14-dimethyl-5-methylidene-18-oxo-7,17,20-trioxahexacyclo[11.5.1.19,12.01,12.04,8.016,19]icos-10-en-2-yl] acetate (PubChem CID 11201358) has the molecular formula C22H26O9 and a molecular weight of 434.44 g/mol. Its IUPAC name is [(1R,2R,4S,6S,8S,9S,12S,13S,14S,16S,19S)-6,9,14-trihydroxy-10,14-dimethyl-5-methylidene-18-oxo-7,17,20-trioxahexacyclo[11.5.1.19,12.01,12.04,8.016,19]icos-10-en-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,4S,6S,8S,9S,12S,13S,14S,16S,19S)-6,9,14-trihydroxy-10,14-dimethyl-5-methylidene-18-oxo-7,17,20-trioxahexacyclo[11.5.1.19,12.01,12.04,8.016,19]icos-10-en-2-yl] acetate
PubChem CID11201358
Molecular FormulaC22H26O9
Molecular Weight434.44 g/mol
Exact Mass434.16
IUPAC Name[(1R,2R,4S,6S,8S,9S,12S,13S,14S,16S,19S)-6,9,14-trihydroxy-10,14-dimethyl-5-methylidene-18-oxo-7,17,20-trioxahexacyclo[11.5.1.19,12.01,12.04,8.016,19]icos-10-en-2-yl] acetate
SMILESC=C1[C@H](O)O[C@@H]2[C@@H]1C[C@H](OC(C)=O)[C@]13C(=O)O[C@H]4C[C@](C)(O)[C@H]([C@H]41)[C@@]31C=C(C)[C@]2(O)O1
InChIInChI=1S/C22H26O9/c1-8-6-20-15-14-12(7-19(15,4)26)29-18(25)21(14,20)13(28-10(3)23)5-11-9(2)17(24)30-16(11)22(8,27)31-20/h6,11-17,24,26-27H,2,5,7H2,1,3-4H3/t11-,12+,13+,14+,15+,16-,17-,19+,20+,21-,22+/m1/s1
InChIKeyBILSMHBWRCOPGJ-HRRUFPIJSA-N
XLogP-0.07
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,2R,4S,6S,8S,9S,12S,13S,14S,16S,19S)-6,9,14-trihydroxy-10,14-dimethyl-5-methylidene-18-oxo-7,17,20-trioxahexacyclo[11.5.1.19,12.01,12.04,8.016,19]icos-10-en-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,6S,8S,9S,12S,13S,14S,16S,19S)-6,9,14-trihydroxy-10,14-dimethyl-5-methylidene-18-oxo-7,17,20-trioxahexacyclo[11.5.1.19,12.01,12.04,8.016,19]icos-10-en-2-yl] acetate?
The IUPAC name of [(1R,2R,4S,6S,8S,9S,12S,13S,14S,16S,19S)-6,9,14-trihydroxy-10,14-dimethyl-5-methylidene-18-oxo-7,17,20-trioxahexacyclo[11.5.1.19,12.01,12.04,8.016,19]icos-10-en-2-yl] acetate (CID 11201358) is [(1R,2R,4S,6S,8S,9S,12S,13S,14S,16S,19S)-6,9,14-trihydroxy-10,14-dimethyl-5-methylidene-18-oxo-7,17,20-trioxahexacyclo[11.5.1.19,12.01,12.04,8.016,19]icos-10-en-2-yl] acetate.
What is the SMILES notation for [(1R,2R,4S,6S,8S,9S,12S,13S,14S,16S,19S)-6,9,14-trihydroxy-10,14-dimethyl-5-methylidene-18-oxo-7,17,20-trioxahexacyclo[11.5.1.19,12.01,12.04,8.016,19]icos-10-en-2-yl] acetate?
The canonical SMILES for [(1R,2R,4S,6S,8S,9S,12S,13S,14S,16S,19S)-6,9,14-trihydroxy-10,14-dimethyl-5-methylidene-18-oxo-7,17,20-trioxahexacyclo[11.5.1.19,12.01,12.04,8.016,19]icos-10-en-2-yl] acetate is C=C1[C@H](O)O[C@@H]2[C@@H]1C[C@H](OC(C)=O)[C@]13C(=O)O[C@H]4C[C@](C)(O)[C@H]([C@H]41)[C@@]31C=C(C)[C@]2(O)O1.
What is the InChIKey of [(1R,2R,4S,6S,8S,9S,12S,13S,14S,16S,19S)-6,9,14-trihydroxy-10,14-dimethyl-5-methylidene-18-oxo-7,17,20-trioxahexacyclo[11.5.1.19,12.01,12.04,8.016,19]icos-10-en-2-yl] acetate?
The InChIKey is BILSMHBWRCOPGJ-HRRUFPIJSA-N. The full InChI is InChI=1S/C22H26O9/c1-8-6-20-15-14-12(7-19(15,4)26)29-18(25)21(14,20)13(28-10(3)23)5-11-9(2)17(24)30-16(11)22(8,27)31-20/h6,11-17,24,26-27H,2,5,7H2,1,3-4H3/t11-,12+,13+,14+,15+,16-,17-,19+,20+,21-,22+/m1/s1.
What are the key properties of [(1R,2R,4S,6S,8S,9S,12S,13S,14S,16S,19S)-6,9,14-trihydroxy-10,14-dimethyl-5-methylidene-18-oxo-7,17,20-trioxahexacyclo[11.5.1.19,12.01,12.04,8.016,19]icos-10-en-2-yl] acetate?
[(1R,2R,4S,6S,8S,9S,12S,13S,14S,16S,19S)-6,9,14-trihydroxy-10,14-dimethyl-5-methylidene-18-oxo-7,17,20-trioxahexacyclo[11.5.1.19,12.01,12.04,8.016,19]icos-10-en-2-yl] acetate has a molecular weight of 434.44 g/mol, XLogP of -0.07, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,6S,8S,9S,12S,13S,14S,16S,19S)-6,9,14-trihydroxy-10,14-dimethyl-5-methylidene-18-oxo-7,17,20-trioxahexacyclo[11.5.1.19,12.01,12.04,8.016,19]icos-10-en-2-yl] acetate is sourced from PubChem (CID 11201358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).