(1R,3S,4S,7E,11S,12S,14S)-14-Acetoxy-3,4-epoxy-7,18-dolabelladiene

PubChem CID: 51040054

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Compound Synonyms	(1R,3S,4S,7E,11S,12S,14S)-14-Acetoxy-3,4-epoxy-7,18-dolabelladiene, ((1R,3S,5S,8E,12S,13S,15S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo(10.3.0.03,5)pentadec-8-en-15-yl) acetate, [(1R,3S,5S,8E,12S,13S,15S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-yl] acetate, Q27138293
Topological Polar Surface Area	38.8
Hydrogen Bond Donor Count	0.0
Heavy Atom Count	25.0
Isotope Atom Count	0.0
Molecular Complexity	592.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	6.0
Iupac Name	[(1R,3S,5S,8E,12S,13S,15S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-yl] acetate
Prediction Hob	0.0
Xlogp	5.0
Molecular Formula	C22H34O3
Prediction Swissadme	0.0
Inchi Key	UVAWBGLQQAGQHW-SKMPXITJSA-N
Fcsp3	0.7727272727272727
Logs	-5.269
Rotatable Bond Count	3.0
Logd	4.291
Compound Name	(1R,3S,4S,7E,11S,12S,14S)-14-Acetoxy-3,4-epoxy-7,18-dolabelladiene
Prediction Hob Swissadme	0.0
Exact Mass	346.251
Formal Charge	0.0
Monoisotopic Mass	346.251
Hydrogen Bond Acceptor Count	3.0
Molecular Weight	346.5
Covalent Unit Count	1.0
Total Atom Stereocenter Count	6.0
Total Bond Stereocenter Count	1.0
Esol	-4.9466681999999995
Inchi	InChI=1S/C22H34O3/c1-14(2)17-12-19(24-16(4)23)21(5)13-20-22(6,25-20)11-7-8-15(3)9-10-18(17)21/h8,17-20H,1,7,9-13H2,2-6H3/b15-8+/t17-,18+,19+,20+,21-,22+/m1/s1
Smiles	C/C/1=C\CC[C@]2([C@@H](O2)C[C@@]3([C@@H](CC1)[C@H](C[C@@H]3OC(=O)C)C(=C)C)C)C
Nring	3.0
Defined Bond Stereocenter Count	1.0

1. Outgoing r'ship FOUND_IN to/from Dendrobium Densiflorum (Plant) Rel Props:Source_db:cmaup_ingredients
2. Outgoing r'ship FOUND_IN to/from Polygonatum Kingianum (Plant) Rel Props:Source_db:cmaup_ingredients

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