(1R,2S,2'R,3'S,4S,6S,7S,8R,9S,12R,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: 162991227

Connections displayed (default: 10).

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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,12R,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-SZTADQLBSA-N
Fcsp3	0.9655172413793104
Logs	-4.439
Rotatable Bond Count	1.0
Logd	3.75
Compound Name	(1R,2S,2'R,3'S,4S,6S,7S,8R,9S,12R,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

1. Outgoing r'ship FOUND_IN to/from Glaucium Fimbrilligerum (Plant) Rel Props:Source_db:cmaup_ingredients
2. Outgoing r'ship FOUND_IN to/from Sinopodophyllum Hexandrum (Plant) Rel Props:Source_db:cmaup_ingredients

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