(2R,3R,4S,5S,6R)-2-[[(3S,10R,13R)-17-(5-ethyl-6-methylhept-6-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 6326091

Connections displayed (default: 10).

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Topological Polar Surface Area	99.4
Hydrogen Bond Donor Count	4.0
Heavy Atom Count	41.0
Isotope Atom Count	0.0
Molecular Complexity	964.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	8.0
Iupac Name	(2R,3R,4S,5S,6R)-2-[[(3S,10R,13R)-17-(5-ethyl-6-methylhept-6-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob	0.0
Xlogp	7.7
Molecular Formula	C35H58O6
Prediction Swissadme	0.0
Inchi Key	FKZKAGYCKXYXKP-RCSFGDJJSA-N
Fcsp3	0.8857142857142857
Logs	-4.591
Rotatable Bond Count	9.0
Logd	2.486
Compound Name	(2R,3R,4S,5S,6R)-2-[[(3S,10R,13R)-17-(5-ethyl-6-methylhept-6-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme	0.0
Exact Mass	574.423
Formal Charge	0.0
Monoisotopic Mass	574.423
Hydrogen Bond Acceptor Count	6.0
Molecular Weight	574.8
Covalent Unit Count	1.0
Total Atom Stereocenter Count	14.0
Total Bond Stereocenter Count	0.0
Esol	-7.648426600000001
Inchi	InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,21-22,24-33,36-39H,2,7-9,11-19H2,1,3-6H3/t21?,22?,24-,25?,26?,27?,28?,29+,30+,31-,32+,33+,34-,35+/m0/s1
Smiles	CCC(CCC(C)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(=C)C
Nring	4.0
Defined Bond Stereocenter Count	0.0

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

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