(1S,2S,3S,4S,10R,13S,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid

C19H22O6 — CID 139597113

IUPAC(1S,2S,3S,4S,10R,13S,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2C1=CC2OC(=O)[C@@](C)([C@H]1[C@@H]3C(=O)O)[C@H]2O
InChIInChI=1S/C19H22O6/c1-8-6-18-7-19(8,24)4-3-10(18)9-5-11-14(20)17(2,16(23)25-11)12(9)13(18)15(21)22/h5,10-14,20,24H,1,3-4,6-7H2,2H3,(H,21,22)/t10-,11?,12+,13+,14-,17-,18-,19-/m0/s1
InChIKeySLSYEBAZQRZQID-DHNDKAENSA-N
MW346.38 g/mol
LogP1.03
Rot. Bonds1

About (1S,2S,3S,4S,10R,13S,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid

(1S,2S,3S,4S,10R,13S,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid (PubChem CID 139597113) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is (1S,2S,3S,4S,10R,13S,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4S,10R,13S,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid
PubChem CID139597113
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name(1S,2S,3S,4S,10R,13S,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2C1=CC2OC(=O)[C@@](C)([C@H]1[C@@H]3C(=O)O)[C@H]2O
InChIInChI=1S/C19H22O6/c1-8-6-18-7-19(8,24)4-3-10(18)9-5-11-14(20)17(2,16(23)25-11)12(9)13(18)15(21)22/h5,10-14,20,24H,1,3-4,6-7H2,2H3,(H,21,22)/t10-,11?,12+,13+,14-,17-,18-,19-/m0/s1
InChIKeySLSYEBAZQRZQID-DHNDKAENSA-N
XLogP1.03
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,4S,10R,13S,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S,10R,13S,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4S,10R,13S,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid (CID 139597113) is (1S,2S,3S,4S,10R,13S,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4S,10R,13S,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4S,10R,13S,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid is C=C1C[C@]23C[C@@]1(O)CC[C@H]2C1=CC2OC(=O)[C@@](C)([C@H]1[C@@H]3C(=O)O)[C@H]2O.
What is the InChIKey of (1S,2S,3S,4S,10R,13S,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid?
The InChIKey is SLSYEBAZQRZQID-DHNDKAENSA-N. The full InChI is InChI=1S/C19H22O6/c1-8-6-18-7-19(8,24)4-3-10(18)9-5-11-14(20)17(2,16(23)25-11)12(9)13(18)15(21)22/h5,10-14,20,24H,1,3-4,6-7H2,2H3,(H,21,22)/t10-,11?,12+,13+,14-,17-,18-,19-/m0/s1.
What are the key properties of (1S,2S,3S,4S,10R,13S,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid?
(1S,2S,3S,4S,10R,13S,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 1.03, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S,10R,13S,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid is sourced from PubChem (CID 139597113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).