1.0 2010-04-08 22:13:28 UTC 2019-11-26 03:15:37 UTC FDB018048 Koetjapic acid Constituent of Sandoricum koetjape (santol). Koetjapic acid is found in fruits. Koetjapic acid C30H46O4 470.6838 470.33960996 (3S,4aR,7S,10aR,10bS,12aS)-7-(2-carboxyethyl)-3,7,10a,10b,12a-pentamethyl-8-(prop-1-en-2-yl)-1,2,3,4,4a,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysene-3-carboxylic acid (3S,4aR,7S,10aR,10bS,12aS)-7-(2-carboxyethyl)-3,7,10a,10b,12a-pentamethyl-8-(prop-1-en-2-yl)-2,4,4a,6,6a,8,9,10,11,12-decahydro-1H-chrysene-3-carboxylic acid 142905-27-9 [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CCC2[C@@](C)(CCC(O)=O)C(CC[C@@]12C)C(C)=C)C(O)=O InChI=1S/C30H46O4/c1-19(2)20-10-13-30(7)23(28(20,5)12-11-24(31)32)9-8-21-22-18-27(4,25(33)34)15-14-26(22,3)16-17-29(21,30)6/h8,20,22-23H,1,9-18H2,2-7H3,(H,31,32)(H,33,34)/t20?,22-,23?,26+,27-,28-,29+,30+/m0/s1 ASOUKQDZWGOCBR-QCXAWYCZSA-N belongs to the class of organic compounds known as steroid acids. Steroid acids are compounds containing a carboxyl group attached to a steroid backbone. Steroid acids Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid acids Aliphatic homopolycyclic compounds Carbocyclic fatty acids Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Diterpenoids Hydrocarbon derivatives Organic oxides Aliphatic homopolycyclic compound Carbocyclic fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Diterpenoid Fatty acyl Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Steroid acid logp 6.26 ALOGPS logs -5.72 ALOGPS solubility 9.07e-04 g/l ALOGPS melting_point Mp 296-298° logp 6.77 ChemAxon pka_strongest_acidic 4.42 ChemAxon iupac (3S,4aR,7S,10aR,10bS,12aS)-7-(2-carboxyethyl)-3,7,10a,10b,12a-pentamethyl-8-(prop-1-en-2-yl)-1,2,3,4,4a,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysene-3-carboxylic acid ChemAxon average_mass 470.6838 ChemAxon mono_mass 470.33960996 ChemAxon smiles [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CCC2[C@@](C)(CCC(O)=O)C(CC[C@@]12C)C(C)=C)C(O)=O ChemAxon formula C30H46O4 ChemAxon inchi InChI=1S/C30H46O4/c1-19(2)20-10-13-30(7)23(28(20,5)12-11-24(31)32)9-8-21-22-18-27(4,25(33)34)15-14-26(22,3)16-17-29(21,30)6/h8,20,22-23H,1,9-18H2,2-7H3,(H,31,32)(H,33,34)/t20?,22-,23?,26+,27-,28-,29+,30+/m0/s1 ChemAxon inchikey ASOUKQDZWGOCBR-QCXAWYCZSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 135.48 ChemAxon polarizability 55.47 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 55278 Specdb::MsMs 55279 Specdb::MsMs 55280 Specdb::MsMs 110400 Specdb::MsMs 110401 Specdb::MsMs 110402 Specdb::MsMs 2756497 Specdb::MsMs 2756498 Specdb::MsMs 2756499 Specdb::MsMs 2948526 Specdb::MsMs 2948527 Specdb::MsMs 2948528 Specdb::CMs 18648 Specdb::CMs 45954 Specdb::CMs 172287 HMDB38653 #<Reference:0x000055ce32d6a398> Fruits Unknown generic