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

PubChem CID: 102393221

Connections displayed (default: 10).

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Topological Polar Surface Area	76.0
Hydrogen Bond Donor Count	2.0
Heavy Atom Count	37.0
Isotope Atom Count	0.0
Molecular Complexity	928.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	11.0
Iupac Name	[(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Prediction Hob	0.0
Xlogp	6.5
Molecular Formula	C32H54O5
Prediction Swissadme	0.0
Inchi Key	NHBJTOHJGLCSIU-SYURTPLQSA-N
Fcsp3	0.96875
Logs	-4.973
Rotatable Bond Count	4.0
Logd	4.903
Compound Name	[(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Prediction Hob Swissadme	0.0
Exact Mass	518.397
Formal Charge	0.0
Monoisotopic Mass	518.397
Hydrogen Bond Acceptor Count	5.0
Molecular Weight	518.799
Covalent Unit Count	1.0
Total Atom Stereocenter Count	11.0
Total Bond Stereocenter Count	0.0
Esol	-6.874829800000003
Inchi	InChI=1S/C32H54O5/c1-19(33)36-24-12-14-29(6)22(27(24,2)3)11-16-30(7)23(29)18-21(34)26-20(10-15-31(26,30)8)32(9)17-13-25(37-32)28(4,5)35/h20-26,34-35H,10-18H2,1-9H3/t20-,21+,22-,23+,24+,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]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@@]5(CC[C@@H](O5)C(C)(C)O)C)C)O)C)C
Nring	5.0
Defined Bond Stereocenter Count	0.0

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

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