(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R,5R)-2,6-dihydroxy-5-methoxy-6-methyl-3-oxoheptan-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

PubChem CID: 162645281

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL4744037
Topological Polar Surface Area	141.0
Hydrogen Bond Donor Count	4.0
Heavy Atom Count	39.0
Isotope Atom Count	0.0
Molecular Complexity	1110.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	10.0
Iupac Name	(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R,5R)-2,6-dihydroxy-5-methoxy-6-methyl-3-oxoheptan-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
Prediction Hob	0.0
Xlogp	1.7
Molecular Formula	C31H48O8
Prediction Swissadme	0.0
Inchi Key	NRPGDWNQCNAPIH-OZSBEUEDSA-N
Fcsp3	0.8387096774193549
Logs	-4.074
Rotatable Bond Count	6.0
Logd	1.681
Compound Name	(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R,5R)-2,6-dihydroxy-5-methoxy-6-methyl-3-oxoheptan-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
Prediction Hob Swissadme	0.0
Exact Mass	548.335
Formal Charge	0.0
Monoisotopic Mass	548.335
Hydrogen Bond Acceptor Count	8.0
Molecular Weight	548.7
Covalent Unit Count	1.0
Total Atom Stereocenter Count	10.0
Total Bond Stereocenter Count	0.0
Esol	-3.9107454000000024
Inchi	InChI=1S/C31H48O8/c1-26(2)16-10-11-20-28(5)14-19(33)24(31(8,38)21(34)13-23(39-9)27(3,4)37)29(28,6)15-22(35)30(20,7)17(16)12-18(32)25(26)36/h10,17-20,23-24,32-33,37-38H,11-15H2,1-9H3/t17-,18+,19-,20+,23-,24+,28+,29-,30+,31+/m1/s1
Smiles	C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)C[C@H](C(C)(C)O)OC)O)O
Nring	4.0
Defined Bond Stereocenter Count	0.0

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

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