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Rotundic acid

PubChem CID: 12315075

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Compound Synonyms Rotundic acid, 20137-37-5, Rutundic acid, Urs-12-en-28-oic acid, 3,19,23-trihydroxy-, (3beta,4alpha)-, (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, CHEMBL1271052, CHEBI:70684, I1exo1ic acid, (3beta,4alpha)-3,19,23-Trihydroxyurs-12-en-28-oic acid, 22-Deoxyilexolic acid A, Rotundic acid (Standard), SCHEMBL1045049, HY-N2217R, DTXSID80173963, HY-N2217, BDBM50391059, MFCD13186912, s9514, AKOS032949054, FR73838, DA-77594, MS-29090, CS-0019536, 3ss,19a,23-Trihydroxyurs-12-en-28-oic acid, A879816, Q27139015, (1R,2R,4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid
Topological Polar Surface Area 98.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 35.0
Isotope Atom Count 0.0
Molecular Complexity 945.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 11.0
Uniprot Id P18031, n.a.
Iupac Name (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Prediction Hob 0.0
Target Id NPT178
Xlogp 5.3
Molecular Formula C30H48O5
Prediction Swissadme 0.0
Inchi Key YLHQFGOOMKJFLP-LTFXOGOQSA-N
Fcsp3 0.9
Logs -4.011
Rotatable Bond Count 2.0
Logd 3.677
Compound Name Rotundic acid
Prediction Hob Swissadme 0.0
Exact Mass 488.35
Formal Charge 0.0
Monoisotopic Mass 488.35
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 488.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -6.0517958000000025
Inchi InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,22+,23-,25+,26+,27-,28-,29-,30+/m1/s1
Smiles C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0