(1S,2R,3S,5R,8S,9R,10R,11R)-3,11-dihydroxy-10-methyl-4-methylidene-15-oxo-14-oxapentacyclo[8.3.2.22,5.01,9.02,7]heptadec-6-ene-8-carboxylic acid

C19H22O6 — CID 134840203

IUPAC(1S,2R,3S,5R,8S,9R,10R,11R)-3,11-dihydroxy-10-methyl-4-methylidene-15-oxo-14-oxapentacyclo[8.3.2.22,5.01,9.02,7]heptadec-6-ene-8-carboxylic acid
SMILESC=C1[C@H]2C=C3[C@@H](C(=O)O)[C@@H]4[C@@]5(C)C(=O)O[C@]4(CC[C@H]5O)[C@@]3(CC2)[C@H]1O
InChIInChI=1S/C19H22O6/c1-8-9-3-5-18(14(8)21)10(7-9)12(15(22)23)13-17(2)11(20)4-6-19(13,18)25-16(17)24/h7,9,11-14,20-21H,1,3-6H2,2H3,(H,22,23)/t9-,11-,12-,13-,14+,17+,18-,19+/m1/s1
InChIKeyJTZFSLGTRUNHFY-QSBRQZPJSA-N
MW346.38 g/mol
LogP1.03
Rot. Bonds1

About (1S,2R,3S,5R,8S,9R,10R,11R)-3,11-dihydroxy-10-methyl-4-methylidene-15-oxo-14-oxapentacyclo[8.3.2.22,5.01,9.02,7]heptadec-6-ene-8-carboxylic acid

(1S,2R,3S,5R,8S,9R,10R,11R)-3,11-dihydroxy-10-methyl-4-methylidene-15-oxo-14-oxapentacyclo[8.3.2.22,5.01,9.02,7]heptadec-6-ene-8-carboxylic acid (PubChem CID 134840203) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is (1S,2R,3S,5R,8S,9R,10R,11R)-3,11-dihydroxy-10-methyl-4-methylidene-15-oxo-14-oxapentacyclo[8.3.2.22,5.01,9.02,7]heptadec-6-ene-8-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,5R,8S,9R,10R,11R)-3,11-dihydroxy-10-methyl-4-methylidene-15-oxo-14-oxapentacyclo[8.3.2.22,5.01,9.02,7]heptadec-6-ene-8-carboxylic acid
PubChem CID134840203
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name(1S,2R,3S,5R,8S,9R,10R,11R)-3,11-dihydroxy-10-methyl-4-methylidene-15-oxo-14-oxapentacyclo[8.3.2.22,5.01,9.02,7]heptadec-6-ene-8-carboxylic acid
SMILESC=C1[C@H]2C=C3[C@@H](C(=O)O)[C@@H]4[C@@]5(C)C(=O)O[C@]4(CC[C@H]5O)[C@@]3(CC2)[C@H]1O
InChIInChI=1S/C19H22O6/c1-8-9-3-5-18(14(8)21)10(7-9)12(15(22)23)13-17(2)11(20)4-6-19(13,18)25-16(17)24/h7,9,11-14,20-21H,1,3-6H2,2H3,(H,22,23)/t9-,11-,12-,13-,14+,17+,18-,19+/m1/s1
InChIKeyJTZFSLGTRUNHFY-QSBRQZPJSA-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,2R,3S,5R,8S,9R,10R,11R)-3,11-dihydroxy-10-methyl-4-methylidene-15-oxo-14-oxapentacyclo[8.3.2.22,5.01,9.02,7]heptadec-6-ene-8-carboxylic acid with MolForge

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Related Compounds

(1R,2R,5S,8R,9S,10R,12S)-5,7,12-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 139024156
4,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-2-ene-9-carboxylic acid
CID 162857752
3,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 14057245
bis((1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid);dihydrate
CID 139073901
7-hydroxy-8-methyl-15-methylidene-9-oxo-10-oxapentacyclo[12.2.1.01,11.03,8.04,11]heptadec-5-ene-2-carboxylic acid
CID 123901079
(1R,2R,5R,8R,9S,10S,11S,17S)-17-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid
CID 14605568
(2R,5S,8S,9S,10R,11R,12R)-5,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 5317585
(3R,4aS,5S,10S,10aR,10bR)-3-ethenyl-5,10-dihydroxy-3,4a,7,7,10a-pentamethyl-2,5,8,9,10,10b-hexahydrobenzo[f]chromen-1-one
CID 56610036
(1S,2S,5R,8S,9R,10S,11R,12R,14S)-12,14-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 124859442
methyl (1R,2R,5R,7S,8R,9S,10R,11S,12S)-7-fluoro-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 163015306
(5S,9S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 18528111
(5S)-12-hydroxy-5,11-dimethyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 89240279

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R,8S,9R,10R,11R)-3,11-dihydroxy-10-methyl-4-methylidene-15-oxo-14-oxapentacyclo[8.3.2.22,5.01,9.02,7]heptadec-6-ene-8-carboxylic acid?
The IUPAC name of (1S,2R,3S,5R,8S,9R,10R,11R)-3,11-dihydroxy-10-methyl-4-methylidene-15-oxo-14-oxapentacyclo[8.3.2.22,5.01,9.02,7]heptadec-6-ene-8-carboxylic acid (CID 134840203) is (1S,2R,3S,5R,8S,9R,10R,11R)-3,11-dihydroxy-10-methyl-4-methylidene-15-oxo-14-oxapentacyclo[8.3.2.22,5.01,9.02,7]heptadec-6-ene-8-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,5R,8S,9R,10R,11R)-3,11-dihydroxy-10-methyl-4-methylidene-15-oxo-14-oxapentacyclo[8.3.2.22,5.01,9.02,7]heptadec-6-ene-8-carboxylic acid?
The canonical SMILES for (1S,2R,3S,5R,8S,9R,10R,11R)-3,11-dihydroxy-10-methyl-4-methylidene-15-oxo-14-oxapentacyclo[8.3.2.22,5.01,9.02,7]heptadec-6-ene-8-carboxylic acid is C=C1[C@H]2C=C3[C@@H](C(=O)O)[C@@H]4[C@@]5(C)C(=O)O[C@]4(CC[C@H]5O)[C@@]3(CC2)[C@H]1O.
What is the InChIKey of (1S,2R,3S,5R,8S,9R,10R,11R)-3,11-dihydroxy-10-methyl-4-methylidene-15-oxo-14-oxapentacyclo[8.3.2.22,5.01,9.02,7]heptadec-6-ene-8-carboxylic acid?
The InChIKey is JTZFSLGTRUNHFY-QSBRQZPJSA-N. The full InChI is InChI=1S/C19H22O6/c1-8-9-3-5-18(14(8)21)10(7-9)12(15(22)23)13-17(2)11(20)4-6-19(13,18)25-16(17)24/h7,9,11-14,20-21H,1,3-6H2,2H3,(H,22,23)/t9-,11-,12-,13-,14+,17+,18-,19+/m1/s1.
What are the key properties of (1S,2R,3S,5R,8S,9R,10R,11R)-3,11-dihydroxy-10-methyl-4-methylidene-15-oxo-14-oxapentacyclo[8.3.2.22,5.01,9.02,7]heptadec-6-ene-8-carboxylic acid?
(1S,2R,3S,5R,8S,9R,10R,11R)-3,11-dihydroxy-10-methyl-4-methylidene-15-oxo-14-oxapentacyclo[8.3.2.22,5.01,9.02,7]heptadec-6-ene-8-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,2R,3S,5R,8S,9R,10R,11R)-3,11-dihydroxy-10-methyl-4-methylidene-15-oxo-14-oxapentacyclo[8.3.2.22,5.01,9.02,7]heptadec-6-ene-8-carboxylic acid is sourced from PubChem (CID 134840203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).