1.0 2016-09-30 22:52:28 UTC 2020-04-22 15:10:08 UTC BMDB0002198 BMDB02198 (3R,3'R,6'R,9-cis)-Carotene-3,3'-diol C40H56O2 568.886 568.428031043 (1R,4S)-4-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol (1R,4S)-4-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol [H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])[C@]1([H])C(C)=C[C@]([H])(O)CC1(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(/C)C([H])=C([H])C1=C(C)C[C@@]([H])(O)CC1(C)C InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20-/t35-,36+,37+/m0/s1 KBPHJBAIARWVSC-MDCQTNNSSA-N Solid logp 8.29 ALOGPS logs -5.89 ALOGPS logp 8.55 ChemAxon pka_strongest_acidic 18.22 ChemAxon pka_strongest_basic -0.91 ChemAxon iupac (1R,4S)-4-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol ChemAxon average_mass 568.886 ChemAxon mono_mass 568.428031043 ChemAxon smiles [H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])[C@]1([H])C(C)=C[C@]([H])(O)CC1(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(/C)C([H])=C([H])C1=C(C)C[C@@]([H])(O)CC1(C)C ChemAxon formula C40H56O2 ChemAxon inchi InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20-/t35-,36+,37+/m0/s1 ChemAxon inchikey KBPHJBAIARWVSC-MDCQTNNSSA-N ChemAxon polar_surface_area 40.46 ChemAxon refractivity 195.06 ChemAxon polarizability 73.59 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1310947 Specdb::MsMs 1310948 Specdb::MsMs 1310949 Specdb::MsMs 1425433 Specdb::MsMs 1425434 Specdb::MsMs 1425435