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Sarpagine

PubChem CID: 12314884

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Compound Synonyms Sarpagine, Sarpagan-10,17-diol, Raupin, 10,17-Sarpagandiol, Raupine, 482-68-8, UNII-XD54MPV6VQ, XD54MPV6VQ, (+)-Sarpagine, SARPAGINE [MI], EINECS 207-583-2, RAUPINE [WHO-DD], CHEBI:9036, (1S,12S,13R,14R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol, (1S,12S,14R,15E)-15-Ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol, 6,10-Methanoindolo(3,2-b)quinolizin-11-ylmethanol, 9-ethylidene-5,6,9,10,11,11a,12-octahydro-2-hydroxy-, (1S,12S,13R,14R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo(12.3.1.02,10.04,9.012,17)octadeca-2(10),4(9),5,7-tetraen-7-ol, VTVQHYQGTTVKDE-CCUKBNNFSA-N, DTXSID901023593, HY-N1245, AKOS040744640, FS42733, CS-0016648, Q27108227, 6,10-METHANOINDOLO(3,2-B)QUINOLIZIN-11-YLMETHANOL, 9- ETHYLIDENE-5,6,9,10,11,11A,12-OCTAHYDRO-2-HYDROXY-
Topological Polar Surface Area 59.5
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 23.0
Isotope Atom Count 0.0
Molecular Complexity 521.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (1S,12S,13R,14R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
Prediction Hob 1.0
Xlogp 1.7
Molecular Formula C19H22N2O2
Prediction Swissadme 1.0
Inchi Key VTVQHYQGTTVKDE-CCUKBNNFSA-N
Fcsp3 0.4736842105263157
Logs -3.637
Rotatable Bond Count 1.0
Logd 2.579
Compound Name Sarpagine
Prediction Hob Swissadme 1.0
Exact Mass 310.168
Formal Charge 0.0
Monoisotopic Mass 310.168
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 310.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 1.0
Esol -3.077926617391305
Inchi InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/b10-2-/t12-,15+,17-,18-/m0/s1
Smiles C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@H]2CC4=C3NC5=C4C=C(C=C5)O)CO
Nring 6.0
Defined Bond Stereocenter Count 1.0