(2S,3S,4R,5R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-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]oxane-3,4,5-triol

PubChem CID: 21597411

Connections displayed (default: 10).

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Topological Polar Surface Area	99.4
Hydrogen Bond Donor Count	4.0
Heavy Atom Count	39.0
Isotope Atom Count	0.0
Molecular Complexity	903.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	13.0
Iupac Name	(2S,3S,4R,5R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-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]oxane-3,4,5-triol
Prediction Hob	0.0
Xlogp	5.7
Molecular Formula	C33H56O6
Prediction Swissadme	0.0
Inchi Key	MLUGBBQKDYWKOJ-QROIDDNHSA-N
Fcsp3	0.9393939393939394
Logs	-4.752
Rotatable Bond Count	7.0
Logd	5.044
Compound Name	(2S,3S,4R,5R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-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]oxane-3,4,5-triol
Prediction Hob Swissadme	0.0
Exact Mass	548.408
Formal Charge	0.0
Monoisotopic Mass	548.408
Hydrogen Bond Acceptor Count	6.0
Molecular Weight	548.8
Covalent Unit Count	1.0
Total Atom Stereocenter Count	13.0
Total Bond Stereocenter Count	0.0
Esol	-6.365291000000004
Inchi	InChI=1S/C33H56O6/c1-19(7-8-20(2)31(3,4)37)24-11-12-25-23-10-9-21-17-22(39-30-29(36)28(35)27(34)18-38-30)13-15-32(21,5)26(23)14-16-33(24,25)6/h9,19-20,22-30,34-37H,7-8,10-18H2,1-6H3/t19-,20+,22+,23+,24-,25+,26+,27-,28-,29+,30+,32+,33-/m1/s1
Smiles	C[C@H](CC[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@H]([C@@H]([C@@H](CO5)O)O)O)C)C
Nring	5.0
Defined Bond Stereocenter Count	0.0

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

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