Phytochemical: methyl (2R)-2-acetyloxy-2-[(1R,2R,3S,6S,8S,11S,12R,13R,14R,16R)-13,14-diacetyloxy-11-(furan-3-yl)-2,4,4,6,12-pentamethyl-15-methylidene-9-oxo-5,7,10-trioxatetracyclo[6.6.2.02,6.012,16]hexadecan-3-yl]acetate

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Prediction Swissadme	0.0
Topological Polar Surface Area	163.0
Hydrogen Bond Donor Count	0.0
Inchi Key	NKZHPGOWVWDIJW-AUDXBFFCSA-N
Fcsp3	0.65625
Rotatable Bond Count	10.0
Heavy Atom Count	45.0
Compound Name	methyl (2R)-2-acetyloxy-2-[(1R,2R,3S,6S,8S,11S,12R,13R,14R,16R)-13,14-diacetyloxy-11-(furan-3-yl)-2,4,4,6,12-pentamethyl-15-methylidene-9-oxo-5,7,10-trioxatetracyclo[6.6.2.02,6.012,16]hexadecan-3-yl]acetate
Prediction Hob Swissadme	0.0
Exact Mass	632.247
Formal Charge	0.0
Monoisotopic Mass	632.247
Isotope Atom Count	0.0
Molecular Complexity	1310.0
Hydrogen Bond Acceptor Count	13.0
Molecular Weight	632.7
Database Name	cmaup_ingredients;pubchem
Covalent Unit Count	1.0
Defined Atom Stereocenter Count	11.0
Iupac Name	methyl (2R)-2-acetyloxy-2-[(1R,2R,3S,6S,8S,11S,12R,13R,14R,16R)-13,14-diacetyloxy-11-(furan-3-yl)-2,4,4,6,12-pentamethyl-15-methylidene-9-oxo-5,7,10-trioxatetracyclo[6.6.2.02,6.012,16]hexadecan-3-yl]acetate
Total Atom Stereocenter Count	11.0
Total Bond Stereocenter Count	0.0
Prediction Hob	1.0
Esol	-4.721908022222224
Inchi	InChI=1S/C32H40O13/c1-14-19-22-28(37)43-25(18-11-12-39-13-18)30(19,7)26(42-17(4)35)21(40-15(2)33)20(14)31(8)24(23(27(36)38-10)41-16(3)34)29(5,6)45-32(31,9)44-22/h11-13,19-26H,1H2,2-10H3/t19-,20-,21+,22-,23+,24-,25-,26-,30+,31+,32-/m0/s1
Smiles	CC(=O)O[C@@H]1[C@@H]2C(=C)[C@H]3[C@@H](C(=O)O[C@H]([C@@]3([C@H]1OC(=O)C)C)C4=COC=C4)O[C@@]5([C@]2([C@H](C(O5)(C)C)[C@H](C(=O)OC)OC(=O)C)C)C
Xlogp	2.4
Defined Bond Stereocenter Count	0.0
Molecular Formula	C32H40O13

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

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