(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

C19H24O7 — CID 5317585

IUPAC(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
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2C12CC(O)[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
InChIInChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9?,10-,11-,12-,13+,16-,17+,18+,19?/m1/s1
InChIKeyWZRRJZYYGOOHRC-XRWRGLLKSA-N
MW364.39 g/mol
LogP0.22
Rot. Bonds1

About (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

(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 (PubChem CID 5317585) has the molecular formula C19H24O7 and a molecular weight of 364.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID5317585
Molecular FormulaC19H24O7
Molecular Weight364.39 g/mol
Exact Mass364.15
IUPAC Name(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
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2C12CC(O)[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
InChIInChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9?,10-,11-,12-,13+,16-,17+,18+,19?/m1/s1
InChIKeyWZRRJZYYGOOHRC-XRWRGLLKSA-N
XLogP0.22
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1R,5S,8S,9S,11S,12S)-5-hydroxy-11,12-dimethyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 10521516
(1R,2R,8R,9S,10R,11S,12R,13S)-12,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 162881024
(1R,2R,5R,8R,9S,10R,11R,12R,13S)-12,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 14833719
(1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-13-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 162999592
(2R,5S,8S,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid
CID 5317584
(1R,2S,5S,8R,9S,10R,11S,12S)-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 98183303
(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
(1R,2S,5R,8R,9S,10R,11R,12R)-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 98064465
(1R,2R,5S,8S,9S,10S,12S)-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 175723463
(1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-13-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 23256499
(1R,2S,5S,8S,9S,10R,11R)-5-hydroxy-11-(hydroxymethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid
CID 162849014
(2R,5R,9S,10S,11R,12S)-12-acetyloxy-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 50986315

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C[C@]23C[C@@]1(O)CC[C@H]2C12CC(O)[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O.
What is the InChIKey of (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?
The InChIKey is WZRRJZYYGOOHRC-XRWRGLLKSA-N. The full InChI is InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9?,10-,11-,12-,13+,16-,17+,18+,19?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 364.39 g/mol, XLogP of 0.22, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 5317585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).