(4aR,6aR,6aS,6bR,8aR,9S,10R,12aR,14bR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

PubChem CID: 162854333

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Topological Polar Surface Area	137.0
Hydrogen Bond Donor Count	5.0
Heavy Atom Count	43.0
Isotope Atom Count	0.0
Molecular Complexity	1150.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	13.0
Iupac Name	(4aR,6aR,6aS,6bR,8aR,9S,10R,12aR,14bR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Prediction Hob	0.0
Xlogp	4.7
Molecular Formula	C35H56O8
Prediction Swissadme	0.0
Inchi Key	QUBNLZCADIYAFW-VHEXTRIISA-N
Fcsp3	0.9142857142857144
Logs	-4.238
Rotatable Bond Count	4.0
Logd	3.711
Compound Name	(4aR,6aR,6aS,6bR,8aR,9S,10R,12aR,14bR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Prediction Hob Swissadme	0.0
Exact Mass	604.398
Formal Charge	0.0
Monoisotopic Mass	604.398
Hydrogen Bond Acceptor Count	8.0
Molecular Weight	604.8
Covalent Unit Count	1.0
Total Atom Stereocenter Count	13.0
Total Bond Stereocenter Count	0.0
Esol	-6.312115000000002
Inchi	InChI=1S/C35H56O8/c1-30(2)13-15-35(29(40)41)16-14-33(5)20(21(35)17-30)7-8-24-31(3)11-10-25(43-28-27(39)26(38)22(37)18-42-28)32(4,19-36)23(31)9-12-34(24,33)6/h7,21-28,36-39H,8-19H2,1-6H3,(H,40,41)/t21-,22+,23-,24-,25-,26+,27-,28+,31+,32-,33-,34-,35-/m1/s1
Smiles	C[C@]12CC[C@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O
Nring	6.0
Defined Bond Stereocenter Count	0.0

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

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