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(E)-6-[(1R,4S,9R,16S,17S)-16-hydroxy-5,9,17-trimethyl-11-oxo-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecan-8-yl]-2-methylhept-2-enoic acid

PubChem CID: 5321332

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Topological Polar Surface Area 83.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 910.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (E)-6-[(1R,4S,9R,16S,17S)-16-hydroxy-5,9,17-trimethyl-11-oxo-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecan-8-yl]-2-methylhept-2-enoic acid
Prediction Hob 0.0
Xlogp 5.1
Molecular Formula C29H44O5
Prediction Swissadme 0.0
Inchi Key BGEBMNJNYRCNCU-RJOSHMCCSA-N
Fcsp3 0.8620689655172413
Logs -4.564
Rotatable Bond Count 5.0
Logd 3.494
Compound Name (E)-6-[(1R,4S,9R,16S,17S)-16-hydroxy-5,9,17-trimethyl-11-oxo-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecan-8-yl]-2-methylhept-2-enoic acid
Prediction Hob Swissadme 0.0
Exact Mass 472.319
Formal Charge 0.0
Monoisotopic Mass 472.319
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 472.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 1.0
Esol -5.666129200000002
Inchi InChI=1S/C29H44O5/c1-17(7-6-8-18(2)25(32)33)20-11-13-26(4)22-12-14-29-19(3)21(30)9-10-23(29)28(22,16-34-29)24(31)15-27(20,26)5/h8,17,19-23,30H,6-7,9-16H2,1-5H3,(H,32,33)/b18-8+/t17?,19-,20?,21-,22-,23?,26?,27+,28?,29-/m0/s1
Smiles C[C@H]1[C@H](CCC2[C@]13CC[C@@H]4C2(CO3)C(=O)C[C@]5(C4(CCC5C(C)CC/C=C(\C)/C(=O)O)C)C)O
Nring 5.0
Defined Bond Stereocenter Count 1.0

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