(1S,2R,5S,8S,9S,10S,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid

C20H24O5 — CID 11824123

IUPAC(1S,2R,5S,8S,9S,10S,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)C1)[C@H]2[C@@H]3C(=O)O
InChIInChI=1S/C20H24O5/c1-10-7-19-9-20(10,25)6-3-11(19)18-5-4-12(21)17(2,13(22)8-18)15(18)14(19)16(23)24/h4-5,11-12,14-15,21,25H,1,3,6-9H2,2H3,(H,23,24)/t11-,12-,14+,15+,17-,18+,19-,20-/m0/s1
InChIKeyMPGJDBIPEKNNSB-XNHLOZDKSA-N
MW344.41 g/mol
LogP1.69
Rot. Bonds1

About (1S,2R,5S,8S,9S,10S,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid

(1S,2R,5S,8S,9S,10S,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid (PubChem CID 11824123) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (1S,2R,5S,8S,9S,10S,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,5S,8S,9S,10S,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
PubChem CID11824123
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(1S,2R,5S,8S,9S,10S,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)C1)[C@H]2[C@@H]3C(=O)O
InChIInChI=1S/C20H24O5/c1-10-7-19-9-20(10,25)6-3-11(19)18-5-4-12(21)17(2,13(22)8-18)15(18)14(19)16(23)24/h4-5,11-12,14-15,21,25H,1,3,6-9H2,2H3,(H,23,24)/t11-,12-,14+,15+,17-,18+,19-,20-/m0/s1
InChIKeyMPGJDBIPEKNNSB-XNHLOZDKSA-N
XLogP1.69
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,8S,9S,10S,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid with MolForge

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Related Compounds

(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,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,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
(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
(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
(1R,2R,5S,8S,9S,10R,12S)-N,5,12-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxamide
CID 56835188
3,6-dichloro-2-methoxybenzoic acid;(1R,2R,5R,8S,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 165360499
(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
(1S,2S,3S,4S,5S,8R,9R,12S)-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid
CID 5460656
(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
(1S,2S,3S,4R,6S,8S,9S,12S)-6,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
CID 25203278

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,8S,9S,10S,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid?
The IUPAC name of (1S,2R,5S,8S,9S,10S,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid (CID 11824123) is (1S,2R,5S,8S,9S,10S,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid.
What is the SMILES notation for (1S,2R,5S,8S,9S,10S,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid?
The canonical SMILES for (1S,2R,5S,8S,9S,10S,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid is C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)C1)[C@H]2[C@@H]3C(=O)O.
What is the InChIKey of (1S,2R,5S,8S,9S,10S,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid?
The InChIKey is MPGJDBIPEKNNSB-XNHLOZDKSA-N. The full InChI is InChI=1S/C20H24O5/c1-10-7-19-9-20(10,25)6-3-11(19)18-5-4-12(21)17(2,13(22)8-18)15(18)14(19)16(23)24/h4-5,11-12,14-15,21,25H,1,3,6-9H2,2H3,(H,23,24)/t11-,12-,14+,15+,17-,18+,19-,20-/m0/s1.
What are the key properties of (1S,2R,5S,8S,9S,10S,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid?
(1S,2R,5S,8S,9S,10S,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid has a molecular weight of 344.41 g/mol, XLogP of 1.69, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,8S,9S,10S,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid is sourced from PubChem (CID 11824123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).