(2R,6S,7R,9R,14S,16S)-15-[(1R,2R)-1-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

PubChem CID: 10207440

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL5269783, BDBM50607971
Topological Polar Surface Area	137.0
Hydrogen Bond Donor Count	4.0
Heavy Atom Count	36.0
Isotope Atom Count	0.0
Molecular Complexity	1030.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	10.0
Iupac Name	(2R,6S,7R,9R,14S,16S)-15-[(1R,2R)-1-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Prediction Hob	0.0
Xlogp	2.1
Molecular Formula	C28H40O8
Prediction Swissadme	0.0
Inchi Key	PHBPDHFIJFLEGD-IITWGKNHSA-N
Fcsp3	0.8571428571428571
Logs	-4.195
Rotatable Bond Count	3.0
Logd	1.572
Compound Name	(2R,6S,7R,9R,14S,16S)-15-[(1R,2R)-1-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Prediction Hob Swissadme	0.0
Exact Mass	504.272
Formal Charge	0.0
Monoisotopic Mass	504.272
Hydrogen Bond Acceptor Count	8.0
Molecular Weight	504.6
Covalent Unit Count	1.0
Total Atom Stereocenter Count	15.0
Total Bond Stereocenter Count	0.0
Esol	-4.099944000000002
Inchi	InChI=1S/C28H40O8/c1-12-13(2)24(33)35-21(12)23(32)27(5,34)22-17(29)11-16-14-10-20-28(36-20)19(31)7-6-18(30)26(28,4)15(14)8-9-25(16,22)3/h6-7,12-17,19-23,29,31-32,34H,8-11H2,1-5H3/t12-,13-,14?,15?,16?,17+,19+,20-,21?,22?,23-,25+,26+,27-,28-/m1/s1
Smiles	C[C@@H]1[C@H](C(=O)OC1[C@H]([C@@](C)(C2[C@H](CC3[C@@]2(CCC4C3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)O)O)C
Nring	6.0
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Physalis Philadelphica (Plant) Rel Props:Source_db:cmaup_ingredients

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