Phytochemical: [(3R,5R,8R,9S,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,5S)-2,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Connections displayed (default: 10).

Loading graph...

Prediction Swissadme	0.0
Topological Polar Surface Area	87.0
Hydrogen Bond Donor Count	3.0
Inchi Key	ZETJZGSUVHOFQO-LBNCRZAASA-N
Fcsp3	0.96875
Rotatable Bond Count	7.0
Heavy Atom Count	37.0
Compound Name	[(3R,5R,8R,9S,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,5S)-2,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Prediction Hob Swissadme	0.0
Exact Mass	520.413
Formal Charge	0.0
Monoisotopic Mass	520.413
Isotope Atom Count	0.0
Molecular Complexity	882.0
Hydrogen Bond Acceptor Count	5.0
Molecular Weight	520.799
Database Name	cmaup_ingredients;pubchem
Covalent Unit Count	1.0
Defined Atom Stereocenter Count	10.0
Iupac Name	[(3R,5R,8R,9S,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,5S)-2,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Total Atom Stereocenter Count	10.0
Total Bond Stereocenter Count	0.0
Prediction Hob	0.0
Esol	-6.909829000000003
Inchi	InChI=1S/C32H56O5/c1-20(33)37-26-15-16-29(6)21-12-17-31(8)24(32(9,36)19-14-25(34)28(4,5)35)13-18-30(31,7)22(21)10-11-23(29)27(26,2)3/h21-26,34-36H,10-19H2,1-9H3/t21-,22+,23-,24-,25-,26+,29+,30-,31+,32-/m0/s1
Smiles	CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@]4([C@@H]3CC[C@H]2C1(C)C)C)[C@](C)(CC[C@@H](C(C)(C)O)O)O)C)C
Xlogp	6.8
Defined Bond Stereocenter Count	0.0
Molecular Formula	C32H56O5

1. Outgoing r'ship FOUND_IN to/from Durio Carinatus (Plant) Rel Props:Source_db:cmaup_ingredients
2. Outgoing r'ship FOUND_IN to/from Rubus Idaeus (Plant) Rel Props:Source_db:cmaup_ingredients
3. Outgoing r'ship FOUND_IN to/from Styrax Formosanus (Plant) Rel Props:Source_db:cmaup_ingredients

GRAYU Website