(1S,2S,3R,4S,5S,8R,9R,12S)-5,8,12-trihydroxy-4-methyl-13-methylidene-16-oxopentacyclo[10.2.1.14,7.01,9.03,8]hexadec-6-ene-2-carboxylic acid

C19H22O6 — CID 138655567

IUPAC(1S,2S,3R,4S,5S,8R,9R,12S)-5,8,12-trihydroxy-4-methyl-13-methylidene-16-oxopentacyclo[10.2.1.14,7.01,9.03,8]hexadec-6-ene-2-carboxylic acid
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(O)C2=C[C@H](O)[C@@](C)(C2=O)[C@H]1[C@@H]3C(=O)O
InChIInChI=1S/C19H22O6/c1-8-6-17-7-18(8,24)4-3-10(17)19(25)9-5-11(20)16(2,14(9)21)13(19)12(17)15(22)23/h5,10-13,20,24-25H,1,3-4,6-7H2,2H3,(H,22,23)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
InChIKeySHGRQMAKDNSOKE-OBDJNFEBSA-N
MW346.38 g/mol
LogP0.42
Rot. Bonds1

About (1S,2S,3R,4S,5S,8R,9R,12S)-5,8,12-trihydroxy-4-methyl-13-methylidene-16-oxopentacyclo[10.2.1.14,7.01,9.03,8]hexadec-6-ene-2-carboxylic acid

(1S,2S,3R,4S,5S,8R,9R,12S)-5,8,12-trihydroxy-4-methyl-13-methylidene-16-oxopentacyclo[10.2.1.14,7.01,9.03,8]hexadec-6-ene-2-carboxylic acid (PubChem CID 138655567) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is (1S,2S,3R,4S,5S,8R,9R,12S)-5,8,12-trihydroxy-4-methyl-13-methylidene-16-oxopentacyclo[10.2.1.14,7.01,9.03,8]hexadec-6-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4S,5S,8R,9R,12S)-5,8,12-trihydroxy-4-methyl-13-methylidene-16-oxopentacyclo[10.2.1.14,7.01,9.03,8]hexadec-6-ene-2-carboxylic acid
PubChem CID138655567
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name(1S,2S,3R,4S,5S,8R,9R,12S)-5,8,12-trihydroxy-4-methyl-13-methylidene-16-oxopentacyclo[10.2.1.14,7.01,9.03,8]hexadec-6-ene-2-carboxylic acid
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(O)C2=C[C@H](O)[C@@](C)(C2=O)[C@H]1[C@@H]3C(=O)O
InChIInChI=1S/C19H22O6/c1-8-6-17-7-18(8,24)4-3-10(17)19(25)9-5-11(20)16(2,14(9)21)13(19)12(17)15(22)23/h5,10-13,20,24-25H,1,3-4,6-7H2,2H3,(H,22,23)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
InChIKeySHGRQMAKDNSOKE-OBDJNFEBSA-N
XLogP0.42
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,4S,5S,8R,9R,12S)-5,8,12-trihydroxy-4-methyl-13-methylidene-16-oxopentacyclo[10.2.1.14,7.01,9.03,8]hexadec-6-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S,5S,8R,9R,12S)-5,8,12-trihydroxy-4-methyl-13-methylidene-16-oxopentacyclo[10.2.1.14,7.01,9.03,8]hexadec-6-ene-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4S,5S,8R,9R,12S)-5,8,12-trihydroxy-4-methyl-13-methylidene-16-oxopentacyclo[10.2.1.14,7.01,9.03,8]hexadec-6-ene-2-carboxylic acid (CID 138655567) is (1S,2S,3R,4S,5S,8R,9R,12S)-5,8,12-trihydroxy-4-methyl-13-methylidene-16-oxopentacyclo[10.2.1.14,7.01,9.03,8]hexadec-6-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4S,5S,8R,9R,12S)-5,8,12-trihydroxy-4-methyl-13-methylidene-16-oxopentacyclo[10.2.1.14,7.01,9.03,8]hexadec-6-ene-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4S,5S,8R,9R,12S)-5,8,12-trihydroxy-4-methyl-13-methylidene-16-oxopentacyclo[10.2.1.14,7.01,9.03,8]hexadec-6-ene-2-carboxylic acid is C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(O)C2=C[C@H](O)[C@@](C)(C2=O)[C@H]1[C@@H]3C(=O)O.
What is the InChIKey of (1S,2S,3R,4S,5S,8R,9R,12S)-5,8,12-trihydroxy-4-methyl-13-methylidene-16-oxopentacyclo[10.2.1.14,7.01,9.03,8]hexadec-6-ene-2-carboxylic acid?
The InChIKey is SHGRQMAKDNSOKE-OBDJNFEBSA-N. The full InChI is InChI=1S/C19H22O6/c1-8-6-17-7-18(8,24)4-3-10(17)19(25)9-5-11(20)16(2,14(9)21)13(19)12(17)15(22)23/h5,10-13,20,24-25H,1,3-4,6-7H2,2H3,(H,22,23)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1.
What are the key properties of (1S,2S,3R,4S,5S,8R,9R,12S)-5,8,12-trihydroxy-4-methyl-13-methylidene-16-oxopentacyclo[10.2.1.14,7.01,9.03,8]hexadec-6-ene-2-carboxylic acid?
(1S,2S,3R,4S,5S,8R,9R,12S)-5,8,12-trihydroxy-4-methyl-13-methylidene-16-oxopentacyclo[10.2.1.14,7.01,9.03,8]hexadec-6-ene-2-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 0.42, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S,5S,8R,9R,12S)-5,8,12-trihydroxy-4-methyl-13-methylidene-16-oxopentacyclo[10.2.1.14,7.01,9.03,8]hexadec-6-ene-2-carboxylic acid is sourced from PubChem (CID 138655567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).