[(3S,4aR,6aR,6bS,8aS,12aS,14R,14aR,14bS)-14-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl] acetate

PubChem CID: 101426134

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Topological Polar Surface Area	83.8
Hydrogen Bond Donor Count	2.0
Heavy Atom Count	37.0
Isotope Atom Count	0.0
Molecular Complexity	1030.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	9.0
Iupac Name	[(3S,4aR,6aR,6bS,8aS,12aS,14R,14aR,14bS)-14-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl] acetate
Prediction Hob	0.0
Xlogp	6.1
Molecular Formula	C32H50O5
Prediction Swissadme	0.0
Inchi Key	UPHRFSVILBBJNB-MMDTXXKNSA-N
Fcsp3	0.875
Logs	-5.098
Rotatable Bond Count	3.0
Logd	4.328
Compound Name	[(3S,4aR,6aR,6bS,8aS,12aS,14R,14aR,14bS)-14-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl] acetate
Prediction Hob Swissadme	0.0
Exact Mass	514.366
Formal Charge	0.0
Monoisotopic Mass	514.366
Hydrogen Bond Acceptor Count	5.0
Molecular Weight	514.7
Covalent Unit Count	1.0
Total Atom Stereocenter Count	9.0
Total Bond Stereocenter Count	0.0
Esol	-6.676431400000002
Inchi	InChI=1S/C32H50O5/c1-19(34)37-25-10-11-29(6)23(28(25,4)5)9-12-30(7)26(29)22(35)15-20-21-16-27(2,3)13-14-32(21,18-33)24(36)17-31(20,30)8/h15,21-23,25-26,33,35H,9-14,16-18H2,1-8H3/t21-,22+,23-,25-,26+,29-,30+,31+,32+/m0/s1
Smiles	CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2[C@@H](C=C4[C@]3(CC(=O)[C@@]5([C@H]4CC(CC5)(C)C)CO)C)O)C)C
Nring	5.0
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Lepisorus Thunbergianus (Plant) Rel Props:Source_db:cmaup_ingredients
2. Outgoing r'ship FOUND_IN to/from Rhododendron Aureum (Plant) Rel Props:Source_db:cmaup_ingredients

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