(2R,3R)-3-[(1S,5R,7R,10S,13R,15R,17R,18R,21R)-7,15-dihydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-en-15-yl]-2-methylbutanoic acid

PubChem CID: 163188972

Connections displayed (default: 10).

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Topological Polar Surface Area	87.0
Hydrogen Bond Donor Count	3.0
Heavy Atom Count	36.0
Isotope Atom Count	0.0
Molecular Complexity	970.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	11.0
Iupac Name	(2R,3R)-3-[(1S,5R,7R,10S,13R,15R,17R,18R,21R)-7,15-dihydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-en-15-yl]-2-methylbutanoic acid
Prediction Hob	0.0
Xlogp	6.1
Molecular Formula	C31H50O5
Prediction Swissadme	0.0
Inchi Key	PEJVRURWUPBFOY-PUQISAPJSA-N
Fcsp3	0.9032258064516128
Logs	-2.306
Rotatable Bond Count	3.0
Logd	0.633
Compound Name	(2R,3R)-3-[(1S,5R,7R,10S,13R,15R,17R,18R,21R)-7,15-dihydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-en-15-yl]-2-methylbutanoic acid
Prediction Hob Swissadme	0.0
Exact Mass	502.366
Formal Charge	0.0
Monoisotopic Mass	502.366
Hydrogen Bond Acceptor Count	5.0
Molecular Weight	502.7
Covalent Unit Count	1.0
Total Atom Stereocenter Count	11.0
Total Bond Stereocenter Count	0.0
Esol	-6.589363200000002
Inchi	InChI=1S/C31H50O5/c1-17-16-31(35,19(3)18(2)26(33)34)36-25-15-22-21(29(7)14-11-20(17)30(25,29)8)9-10-23-27(4,5)24(32)12-13-28(22,23)6/h17-20,23-25,32,35H,9-16H2,1-8H3,(H,33,34)/t17-,18-,19-,20-,23+,24-,25-,28-,29+,30+,31-/m1/s1
Smiles	C[C@@H]1C[C@@](O[C@@H]2CC3=C(CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)[C@]5([C@]2([C@@H]1CC5)C)C)([C@H](C)[C@@H](C)C(=O)O)O
Nring	12.0
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Heliotropium Ramosissimum (Plant) Rel Props:Source_db:cmaup_ingredients
2. Outgoing r'ship FOUND_IN to/from Pulsatilla Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients

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