(2R,3R,4S,5S,6R)-2-[[(2S,4aS,4bR,6S,8S,8aR)-2-[(1S)-1,2-dihydroxyethyl]-6-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 101574750

Connections displayed (default: 10).

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Topological Polar Surface Area	180.0
Hydrogen Bond Donor Count	8.0
Heavy Atom Count	36.0
Isotope Atom Count	0.0
Molecular Complexity	808.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	12.0
Iupac Name	(2R,3R,4S,5S,6R)-2-[[(2S,4aS,4bR,6S,8S,8aR)-2-[(1S)-1,2-dihydroxyethyl]-6-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob	0.0
Xlogp	-0.8
Molecular Formula	C26H44O10
Prediction Swissadme	0.0
Inchi Key	WSMKGRUZKFLEAE-ZOVWYONTSA-N
Fcsp3	0.9230769230769232
Logs	-2.224
Rotatable Bond Count	7.0
Logd	0.477
Compound Name	(2R,3R,4S,5S,6R)-2-[[(2S,4aS,4bR,6S,8S,8aR)-2-[(1S)-1,2-dihydroxyethyl]-6-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme	0.0
Exact Mass	516.293
Formal Charge	0.0
Monoisotopic Mass	516.293
Hydrogen Bond Acceptor Count	10.0
Molecular Weight	516.6
Covalent Unit Count	1.0
Total Atom Stereocenter Count	12.0
Total Bond Stereocenter Count	0.0
Esol	-2.0581936000000005
Inchi	InChI=1S/C26H44O10/c1-24(12-29)8-15(30)9-25(2)16-5-6-26(19(31)11-28,7-14(16)3-4-18(24)25)13-35-23-22(34)21(33)20(32)17(10-27)36-23/h7,15-23,27-34H,3-6,8-13H2,1-2H3/t15-,16+,17-,18+,19-,20-,21+,22-,23-,24-,25-,26+/m1/s1
Smiles	C[C@@]1(C[C@H](C[C@]2([C@H]1CCC3=C[C@@](CC[C@@H]32)(CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@@H](CO)O)C)O)CO
Nring	4.0
Defined Bond Stereocenter Count	0.0

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

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