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(1R,2S,2'R,3'S,4S,6S,7S,8R,9S,12S,13S,16S,18R)-2',3',16-trihydroxy-2',7,9,13-tetramethyl-3'-propan-2-ylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-20-one

PubChem CID: 162991228

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Topological Polar Surface Area 96.2
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 35.0
Isotope Atom Count 0.0
Molecular Complexity 921.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 13.0
Iupac Name (1R,2S,2'R,3'S,4S,6S,7S,8R,9S,12S,13S,16S,18R)-2',3',16-trihydroxy-2',7,9,13-tetramethyl-3'-propan-2-ylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-20-one
Prediction Hob 0.0
Xlogp 3.9
Molecular Formula C29H46O6
Prediction Swissadme 1.0
Inchi Key XQZFXRHLMVBGSW-JHXHFMIPSA-N
Fcsp3 0.9655172413793104
Logs -4.506
Rotatable Bond Count 1.0
Logd 3.558
Compound Name (1R,2S,2'R,3'S,4S,6S,7S,8R,9S,12S,13S,16S,18R)-2',3',16-trihydroxy-2',7,9,13-tetramethyl-3'-propan-2-ylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-20-one
Prediction Hob Swissadme 0.0
Exact Mass 490.329
Formal Charge 0.0
Monoisotopic Mass 490.329
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 490.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Esol -5.279522200000002
Inchi InChI=1S/C29H46O6/c1-15(2)28(33)14-29(35-27(28,6)32)16(3)24-22(34-29)13-20-23-19(8-10-26(20,24)5)25(4)9-7-18(30)11-17(25)12-21(23)31/h15-20,22-24,30,32-33H,7-14H2,1-6H3/t16-,17+,18-,19-,20-,22-,23+,24-,25-,26-,27+,28-,29-/m0/s1
Smiles C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C(=O)C[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C)O[C@]16C[C@@]([C@](O6)(C)O)(C(C)C)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

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