(1S,3R,5R,7S,8E,10S,11R,13S,14S,15S)-3,5,7,14-tetrahydroxy-13-methyltricyclo[8.7.0.011,15]heptadeca-8,16-diene-8-carboxylic acid

C19H28O6 — CID 101257668

IUPAC(1S,3R,5R,7S,8E,10S,11R,13S,14S,15S)-3,5,7,14-tetrahydroxy-13-methyltricyclo[8.7.0.011,15]heptadeca-8,16-diene-8-carboxylic acid
SMILESC[C@H]1C[C@H]2[C@H](C=C[C@@H]3C[C@@H](O)C[C@@H](O)C[C@H](O)/C(C(=O)O)=C\[C@H]23)[C@H]1O
InChIInChI=1S/C19H28O6/c1-9-4-15-13(18(9)23)3-2-10-5-11(20)6-12(21)7-17(22)16(19(24)25)8-14(10)15/h2-3,8-15,17-18,20-23H,4-7H2,1H3,(H,24,25)/b16-8+/t9-,10+,11+,12+,13-,14-,15-,17-,18-/m0/s1
InChIKeyLEDCPZPUFNQLFR-FZRSQXMDSA-N
MW352.43 g/mol
LogP0.70
Rot. Bonds1

About (1S,3R,5R,7S,8E,10S,11R,13S,14S,15S)-3,5,7,14-tetrahydroxy-13-methyltricyclo[8.7.0.011,15]heptadeca-8,16-diene-8-carboxylic acid

(1S,3R,5R,7S,8E,10S,11R,13S,14S,15S)-3,5,7,14-tetrahydroxy-13-methyltricyclo[8.7.0.011,15]heptadeca-8,16-diene-8-carboxylic acid (PubChem CID 101257668) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is (1S,3R,5R,7S,8E,10S,11R,13S,14S,15S)-3,5,7,14-tetrahydroxy-13-methyltricyclo[8.7.0.011,15]heptadeca-8,16-diene-8-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,5R,7S,8E,10S,11R,13S,14S,15S)-3,5,7,14-tetrahydroxy-13-methyltricyclo[8.7.0.011,15]heptadeca-8,16-diene-8-carboxylic acid
PubChem CID101257668
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name(1S,3R,5R,7S,8E,10S,11R,13S,14S,15S)-3,5,7,14-tetrahydroxy-13-methyltricyclo[8.7.0.011,15]heptadeca-8,16-diene-8-carboxylic acid
SMILESC[C@H]1C[C@H]2[C@H](C=C[C@@H]3C[C@@H](O)C[C@@H](O)C[C@H](O)/C(C(=O)O)=C\[C@H]23)[C@H]1O
InChIInChI=1S/C19H28O6/c1-9-4-15-13(18(9)23)3-2-10-5-11(20)6-12(21)7-17(22)16(19(24)25)8-14(10)15/h2-3,8-15,17-18,20-23H,4-7H2,1H3,(H,24,25)/b16-8+/t9-,10+,11+,12+,13-,14-,15-,17-,18-/m0/s1
InChIKeyLEDCPZPUFNQLFR-FZRSQXMDSA-N
XLogP0.70
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3R,5R,7S,8E,10S,11R,13S,14S,15S)-3,5,7,14-tetrahydroxy-13-methyltricyclo[8.7.0.011,15]heptadeca-8,16-diene-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R,6S,7S,8S,11S,13R,15R,18S)-7,13,18-trihydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-17-one
CID 163320392
[(1Z,3R,4S,6R,7R,8R,11R,13S,15S)-13-hydroxy-6-methyl-17,18-dioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] 2-methylpropanoate
CID 10621141
tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylic acid
CID 118632672
(4R,6R)-6-hydroxy-4-methylcyclohexene-1-carboxylic acid
CID 45116545
(1E,3S,4R,6R,8S,11S,13R,15R)-13-hydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-diene-7,17,18-trione
CID 10019526
(1R,2S,5R,6R,7S)-5-methyltricyclo[5.2.1.02,6]deca-3,8-diene
CID 124560087
7,15-dihydroxy-19-(1-hydroxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;ethane
CID 91279475
(1S,2R,5S,7R,9R,10S,15S,19S)-7,15-dihydroxy-19-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 163052049
(1S,2R,5S,7R,9R,10S,14S,15S,19R)-19-ethyl-7,15-dihydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 135746464
(1S,4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,9,10,12a-octahydro-1H-benzo[10]annulene-7-carboxylic acid
CID 156581082
(1R,2S,4R,7R)-bicyclo[2.2.1]hept-5-ene-2,7-diol
CID 131089287
tricyclo[5.2.1.02,6]deca-4,8-diene-3-carbonyl chloride
CID 23077121

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,7S,8E,10S,11R,13S,14S,15S)-3,5,7,14-tetrahydroxy-13-methyltricyclo[8.7.0.011,15]heptadeca-8,16-diene-8-carboxylic acid?
The IUPAC name of (1S,3R,5R,7S,8E,10S,11R,13S,14S,15S)-3,5,7,14-tetrahydroxy-13-methyltricyclo[8.7.0.011,15]heptadeca-8,16-diene-8-carboxylic acid (CID 101257668) is (1S,3R,5R,7S,8E,10S,11R,13S,14S,15S)-3,5,7,14-tetrahydroxy-13-methyltricyclo[8.7.0.011,15]heptadeca-8,16-diene-8-carboxylic acid.
What is the SMILES notation for (1S,3R,5R,7S,8E,10S,11R,13S,14S,15S)-3,5,7,14-tetrahydroxy-13-methyltricyclo[8.7.0.011,15]heptadeca-8,16-diene-8-carboxylic acid?
The canonical SMILES for (1S,3R,5R,7S,8E,10S,11R,13S,14S,15S)-3,5,7,14-tetrahydroxy-13-methyltricyclo[8.7.0.011,15]heptadeca-8,16-diene-8-carboxylic acid is C[C@H]1C[C@H]2[C@H](C=C[C@@H]3C[C@@H](O)C[C@@H](O)C[C@H](O)/C(C(=O)O)=C\[C@H]23)[C@H]1O.
What is the InChIKey of (1S,3R,5R,7S,8E,10S,11R,13S,14S,15S)-3,5,7,14-tetrahydroxy-13-methyltricyclo[8.7.0.011,15]heptadeca-8,16-diene-8-carboxylic acid?
The InChIKey is LEDCPZPUFNQLFR-FZRSQXMDSA-N. The full InChI is InChI=1S/C19H28O6/c1-9-4-15-13(18(9)23)3-2-10-5-11(20)6-12(21)7-17(22)16(19(24)25)8-14(10)15/h2-3,8-15,17-18,20-23H,4-7H2,1H3,(H,24,25)/b16-8+/t9-,10+,11+,12+,13-,14-,15-,17-,18-/m0/s1.
What are the key properties of (1S,3R,5R,7S,8E,10S,11R,13S,14S,15S)-3,5,7,14-tetrahydroxy-13-methyltricyclo[8.7.0.011,15]heptadeca-8,16-diene-8-carboxylic acid?
(1S,3R,5R,7S,8E,10S,11R,13S,14S,15S)-3,5,7,14-tetrahydroxy-13-methyltricyclo[8.7.0.011,15]heptadeca-8,16-diene-8-carboxylic acid has a molecular weight of 352.43 g/mol, XLogP of 0.70, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,7S,8E,10S,11R,13S,14S,15S)-3,5,7,14-tetrahydroxy-13-methyltricyclo[8.7.0.011,15]heptadeca-8,16-diene-8-carboxylic acid is sourced from PubChem (CID 101257668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).