(1S,3S,9S,10R,12S,13S,16S,17R)-10-hydroxy-16-[(1R)-1-hydroxy-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one

PubChem CID: 25180773

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL4203896
Topological Polar Surface Area	93.1
Hydrogen Bond Donor Count	2.0
Heavy Atom Count	36.0
Isotope Atom Count	0.0
Molecular Complexity	1090.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	10.0
Iupac Name	(1S,3S,9S,10R,12S,13S,16S,17R)-10-hydroxy-16-[(1R)-1-hydroxy-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one
Prediction Hob	0.0
Xlogp	5.1
Molecular Formula	C30H42O6
Prediction Swissadme	0.0
Inchi Key	XYEDKUVFIZKJOE-MVSMHRNNSA-N
Fcsp3	0.8
Logs	-1.867
Rotatable Bond Count	2.0
Logd	-0.301
Compound Name	(1S,3S,9S,10R,12S,13S,16S,17R)-10-hydroxy-16-[(1R)-1-hydroxy-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one
Prediction Hob Swissadme	0.0
Exact Mass	498.298
Formal Charge	0.0
Monoisotopic Mass	498.298
Hydrogen Bond Acceptor Count	6.0
Molecular Weight	498.6
Covalent Unit Count	1.0
Total Atom Stereocenter Count	10.0
Total Bond Stereocenter Count	0.0
Esol	-6.018992000000003
Inchi	InChI=1S/C30H42O6/c1-17-7-8-21(35-24(17)33)28(6,34)19-9-11-26(4)20-15-18(31)23-25(2,3)36-22(32)10-12-30(23)16-29(20,30)14-13-27(19,26)5/h7,10,12,18-21,23,31,34H,8-9,11,13-16H2,1-6H3/t18-,19+,20+,21+,23+,26+,27-,28-,29+,30-/m1/s1
Smiles	CC1=CC[C@H](OC1=O)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3C[C@H]([C@@H]6[C@]4(C5)C=CC(=O)OC6(C)C)O)C)C)O
Nring	3.0
Defined Bond Stereocenter Count	0.0

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

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