(3E,4S)-3-[2-[(1R,4aS,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one

PubChem CID: 11968631

Connections displayed (default: 10).

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Topological Polar Surface Area	166.0
Hydrogen Bond Donor Count	6.0
Heavy Atom Count	36.0
Isotope Atom Count	0.0
Molecular Complexity	875.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	10.0
Iupac Name	(3E,4S)-3-[2-[(1R,4aS,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
Prediction Hob	0.0
Xlogp	0.0
Molecular Formula	C26H40O10
Prediction Swissadme	0.0
Inchi Key	VUEPOIYXKZTLMD-QVVVLQFPSA-N
Fcsp3	0.8076923076923077
Logs	-2.444
Rotatable Bond Count	6.0
Logd	0.363
Compound Name	(3E,4S)-3-[2-[(1R,4aS,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
Prediction Hob Swissadme	0.0
Exact Mass	512.262
Formal Charge	0.0
Monoisotopic Mass	512.262
Hydrogen Bond Acceptor Count	10.0
Molecular Weight	512.6
Covalent Unit Count	1.0
Total Atom Stereocenter Count	11.0
Total Bond Stereocenter Count	1.0
Esol	-2.634695200000002
Inchi	InChI=1S/C26H40O10/c1-13-4-7-18-25(2,15(13)6-5-14-16(28)11-34-23(14)33)9-8-19(29)26(18,3)12-35-24-22(32)21(31)20(30)17(10-27)36-24/h5,15-22,24,27-32H,1,4,6-12H2,2-3H3/b14-5+/t15-,16-,17-,18+,19-,20-,21+,22-,24-,25+,26?/m1/s1
Smiles	C[C@@]12CC[C@H](C([C@H]1CCC(=C)[C@H]2C/C=C/3\[C@@H](COC3=O)O)(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Nring	4.0
Defined Bond Stereocenter Count	1.0

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

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