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3-Acetoxy-8(17),13E-labdadien-15-oic acid

PubChem CID: 13858192

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Compound Synonyms 3-Acetoxy-8(17),13E-labdadien-15-oic acid, 63399-37-1, CHEMBL3315351, (E)-5-[(1S,4aR,6S,8aR)-6-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid, 3-Acetoxycopalic acid, EX-A9174K, BDBM50049429, FS-8904, 109362-69-8
Topological Polar Surface Area 63.6
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 616.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id P59538
Iupac Name (E)-5-[(1S,4aR,6S,8aR)-6-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
Prediction Hob 1.0
Target Id NPT3971
Xlogp 5.3
Molecular Formula C22H34O4
Prediction Swissadme 0.0
Inchi Key OMNJRQNCWHCCBZ-BULWIKRESA-N
Fcsp3 0.7272727272727273
Logs -4.255
Rotatable Bond Count 6.0
Logd 3.463
Compound Name 3-Acetoxy-8(17),13E-labdadien-15-oic acid
Prediction Hob Swissadme 0.0
Exact Mass 362.246
Formal Charge 0.0
Monoisotopic Mass 362.246
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 362.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 1.0
Esol -5.036862
Inchi InChI=1S/C22H34O4/c1-14(13-20(24)25)7-9-17-15(2)8-10-18-21(4,5)19(26-16(3)23)11-12-22(17,18)6/h13,17-19H,2,7-12H2,1,3-6H3,(H,24,25)/b14-13+/t17-,18-,19-,22+/m0/s1
Smiles C/C(=C\C(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CC[C@@H](C2(C)C)OC(=O)C)C
Nring 2.0
Defined Bond Stereocenter Count 1.0