(1R,2R,5S,8S,9S,10S,11S,17S)-5,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid

C20H26O6 — CID 12989797

IUPAC(1R,2R,5S,8S,9S,10S,11S,17S)-5,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O
InChIInChI=1S/C20H26O6/c1-10-7-19-8-20(10,25)6-3-11(19)18-5-4-12(21)17(2,16(24)26-9-18)14(18)13(19)15(22)23/h11-14,21,25H,1,3-9H2,2H3,(H,22,23)/t11-,12-,13+,14+,17+,18+,19-,20-/m0/s1
InChIKeyGAQSCLQIDHHPEE-ARCJWRNYSA-N
MW362.42 g/mol
LogP1.50
Rot. Bonds1

About (1R,2R,5S,8S,9S,10S,11S,17S)-5,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid

(1R,2R,5S,8S,9S,10S,11S,17S)-5,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid (PubChem CID 12989797) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (1R,2R,5S,8S,9S,10S,11S,17S)-5,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,5S,8S,9S,10S,11S,17S)-5,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid
PubChem CID12989797
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(1R,2R,5S,8S,9S,10S,11S,17S)-5,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O
InChIInChI=1S/C20H26O6/c1-10-7-19-8-20(10,25)6-3-11(19)18-5-4-12(21)17(2,16(24)26-9-18)14(18)13(19)15(22)23/h11-14,21,25H,1,3-9H2,2H3,(H,22,23)/t11-,12-,13+,14+,17+,18+,19-,20-/m0/s1
InChIKeyGAQSCLQIDHHPEE-ARCJWRNYSA-N
XLogP1.50
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,5S,8S,9S,10S,11S,17S)-5,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,8S,9S,10S,11S,17S)-5,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid?
The IUPAC name of (1R,2R,5S,8S,9S,10S,11S,17S)-5,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid (CID 12989797) is (1R,2R,5S,8S,9S,10S,11S,17S)-5,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid.
What is the SMILES notation for (1R,2R,5S,8S,9S,10S,11S,17S)-5,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid?
The canonical SMILES for (1R,2R,5S,8S,9S,10S,11S,17S)-5,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid is C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O.
What is the InChIKey of (1R,2R,5S,8S,9S,10S,11S,17S)-5,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid?
The InChIKey is GAQSCLQIDHHPEE-ARCJWRNYSA-N. The full InChI is InChI=1S/C20H26O6/c1-10-7-19-8-20(10,25)6-3-11(19)18-5-4-12(21)17(2,16(24)26-9-18)14(18)13(19)15(22)23/h11-14,21,25H,1,3-9H2,2H3,(H,22,23)/t11-,12-,13+,14+,17+,18+,19-,20-/m0/s1.
What are the key properties of (1R,2R,5S,8S,9S,10S,11S,17S)-5,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid?
(1R,2R,5S,8S,9S,10S,11S,17S)-5,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid has a molecular weight of 362.42 g/mol, XLogP of 1.50, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,8S,9S,10S,11S,17S)-5,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid is sourced from PubChem (CID 12989797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).