[(3S,8R,9S,10R,13R,14R,17S)-17-[(E,2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

PubChem CID: 162937357

Connections displayed (default: 10).

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Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0.0
Heavy Atom Count	33.0
Isotope Atom Count	0.0
Molecular Complexity	778.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	9.0
Iupac Name	[(3S,8R,9S,10R,13R,14R,17S)-17-[(E,2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Prediction Hob	0.0
Xlogp	9.1
Molecular Formula	C31H50O2
Prediction Swissadme	0.0
Inchi Key	IZEUIYYDWBKERE-KMOJIPNZSA-N
Fcsp3	0.8387096774193549
Logs	-7.044
Rotatable Bond Count	7.0
Logd	6.03
Compound Name	[(3S,8R,9S,10R,13R,14R,17S)-17-[(E,2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Prediction Hob Swissadme	0.0
Exact Mass	454.381
Formal Charge	0.0
Monoisotopic Mass	454.381
Hydrogen Bond Acceptor Count	2.0
Molecular Weight	454.7
Covalent Unit Count	1.0
Total Atom Stereocenter Count	9.0
Total Bond Stereocenter Count	1.0
Esol	-7.949281800000003
Inchi	InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-11,20-21,23,25-29H,8,12-19H2,1-7H3/b10-9+/t21-,23+,25-,26+,27-,28+,29-,30-,31+/m0/s1
Smiles	CC[C@H](/C=C/[C@H](C)[C@@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)C(C)C
Nring	4.0
Defined Bond Stereocenter Count	1.0

1. Outgoing r'ship FOUND_IN to/from Hydrangea Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
2. Outgoing r'ship FOUND_IN to/from Melicope Semecarpifolia (Plant) Rel Props:Source_db:cmaup_ingredients

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