(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

C25H34O12 — CID 162999592

About (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

(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 (PubChem CID 162999592) has the molecular formula C25H34O12 and a molecular weight of 526.54 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 162999592
• Molecular Formula: C25H34O12
• Molecular Weight: 526.54 g/mol
• Exact Mass: 526.21
• IUPAC Name: (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
• SMILES: C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
• InChI: InChI=1S/C25H34O12/c1-9-5-23-8-24(9,34)4-3-12(23)25-6-10(35-20-16(29)15(28)14(27)11(7-26)36-20)18(30)22(2,21(33)37-25)17(25)13(23)19(31)32/h10-18,20,26-30,34H,1,3-8H2,2H3,(H,31,32)/t10-,11-,12+,13+,14+,15-,16-,17+,18-,20+,22-,23-,24-,25+/m0/s1
• InChIKey: RWSSUUKUVKNZLZ-JRMVCPQSSA-N
• XLogP: -1.95
• TPSA: 203.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	526.54
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O.

What is the InChIKey of (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?

The InChIKey is RWSSUUKUVKNZLZ-JRMVCPQSSA-N. The full InChI is InChI=1S/C25H34O12/c1-9-5-23-8-24(9,34)4-3-12(23)25-6-10(35-20-16(29)15(28)14(27)11(7-26)36-20)18(30)22(2,21(33)37-25)17(25)13(23)19(31)32/h10-18,20,26-30,34H,1,3-8H2,2H3,(H,31,32)/t10-,11-,12+,13+,14+,15-,16-,17+,18-,20+,22-,23-,24-,25+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 526.54 g/mol, XLogP of -1.95, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 162999592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).