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12beta-Hydroxycalotropin

PubChem CID: 42601447

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Compound Synonyms 12beta-hydroxycalotropin, CHEMBL447912
Topological Polar Surface Area 152.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 39.0
Isotope Atom Count 0.0
Molecular Complexity 1090.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 14.0
Iupac Name (1S,3R,5S,7R,9S,10S,12R,14R,15S,17R,18S,19R,22S,23R)-9,10,17,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde
Prediction Hob 0.0
Xlogp -0.2
Molecular Formula C29H40O10
Prediction Swissadme 0.0
Inchi Key VPSWGLHADLBZCW-CSJYPWDASA-N
Fcsp3 0.8620689655172413
Logs -3.651
Rotatable Bond Count 2.0
Logd 1.213
Compound Name 12beta-Hydroxycalotropin
Prediction Hob Swissadme 0.0
Exact Mass 548.262
Formal Charge 0.0
Monoisotopic Mass 548.262
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 548.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 14.0
Total Bond Stereocenter Count 0.0
Esol -2.964599800000003
Inchi InChI=1S/C29H40O10/c1-14-7-23(32)29(35)25(37-14)38-20-9-16-3-4-18-19(27(16,13-30)11-21(20)39-29)10-22(31)26(2)17(5-6-28(18,26)34)15-8-24(33)36-12-15/h8,13-14,16-23,25,31-32,34-35H,3-7,9-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,21-,22-,23+,25+,26+,27-,28+,29+/m1/s1
Smiles C[C@@H]1C[C@@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)C[C@H]([C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O)O
Nring 7.0
Defined Bond Stereocenter Count 0.0

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