5-[[(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-[[(1S,4R,9R,10S,13S)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methoxy]oxolan-3-yl]methyl]-1,3-benzodioxole

PubChem CID: 24970695

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL446210
Topological Polar Surface Area	55.4
Hydrogen Bond Donor Count	0.0
Heavy Atom Count	46.0
Isotope Atom Count	0.0
Molecular Complexity	1150.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	7.0
Iupac Name	5-[[(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-[[(1S,4R,9R,10S,13S)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methoxy]oxolan-3-yl]methyl]-1,3-benzodioxole
Prediction Hob	0.0
Xlogp	10.0
Molecular Formula	C40H50O6
Prediction Swissadme	0.0
Inchi Key	LLVXKHLVRMNFCL-BDKOTJNPSA-N
Fcsp3	0.65
Logs	-7.848
Rotatable Bond Count	7.0
Logd	5.675
Compound Name	5-[[(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-[[(1S,4R,9R,10S,13S)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methoxy]oxolan-3-yl]methyl]-1,3-benzodioxole
Prediction Hob Swissadme	0.0
Exact Mass	626.361
Formal Charge	0.0
Monoisotopic Mass	626.361
Hydrogen Bond Acceptor Count	6.0
Molecular Weight	626.8
Covalent Unit Count	1.0
Total Atom Stereocenter Count	8.0
Total Bond Stereocenter Count	0.0
Esol	-9.776314278260871
Inchi	InChI=1S/C40H50O6/c1-38(2)12-4-13-39(3)35(38)11-14-40-19-27(7-10-36(39)40)29(20-40)22-42-37-30(16-26-6-9-32-34(18-26)46-24-44-32)28(21-41-37)15-25-5-8-31-33(17-25)45-23-43-31/h5-6,8-9,17-18,20,27-28,30,35-37H,4,7,10-16,19,21-24H2,1-3H3/t27-,28-,30+,35+,36-,37?,39+,40-/m0/s1
Smiles	C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@@H](C3)C(=C4)COC5[C@@H]([C@H](CO5)CC6=CC7=C(C=C6)OCO7)CC8=CC9=C(C=C8)OCO9)(C)C
Nring	9.0
Defined Bond Stereocenter Count	0.0

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

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