(1'S,2S,4R,4'R,9'R,10'R,13'R)-5',5',9'-trimethyl-2-[(1S,4R,9R,10R,13R,14R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]spiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]

PubChem CID: 101422073

Connections displayed (default: 10).

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Topological Polar Surface Area	18.5
Hydrogen Bond Donor Count	0.0
Heavy Atom Count	42.0
Isotope Atom Count	0.0
Molecular Complexity	1120.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	13.0
Iupac Name	(1'S,2S,4R,4'R,9'R,10'R,13'R)-5',5',9'-trimethyl-2-[(1S,4R,9R,10R,13R,14R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]spiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]
Prediction Hob	0.0
Xlogp	12.7
Molecular Formula	C40H64O2
Prediction Swissadme	0.0
Inchi Key	UHEVLQYOSGCRMM-QIIAGPPESA-N
Fcsp3	1.0
Logs	-8.099
Rotatable Bond Count	1.0
Logd	7.292
Compound Name	(1'S,2S,4R,4'R,9'R,10'R,13'R)-5',5',9'-trimethyl-2-[(1S,4R,9R,10R,13R,14R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]spiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]
Prediction Hob Swissadme	0.0
Exact Mass	576.491
Formal Charge	0.0
Monoisotopic Mass	576.491
Hydrogen Bond Acceptor Count	2.0
Molecular Weight	576.9
Covalent Unit Count	1.0
Total Atom Stereocenter Count	13.0
Total Bond Stereocenter Count	0.0
Esol	-11.333190000000002
Inchi	InChI=1S/C40H64O2/c1-34(2)15-7-17-36(5)29(34)13-19-38-21-26(9-11-31(36)38)28(23-38)33-41-25-40(42-33)24-39-20-14-30-35(3,4)16-8-18-37(30,6)32(39)12-10-27(40)22-39/h26-33H,7-25H2,1-6H3/t26-,27-,28-,29-,30-,31+,32+,33+,36-,37-,38+,39+,40+/m1/s1
Smiles	C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@H](C4)[C@H]5OC[C@@]6(O5)C[C@@]78CC[C@H]9[C@]([C@@H]7CC[C@@H]6C8)(CCCC9(C)C)C)(C)C
Nring	9.0
Defined Bond Stereocenter Count	0.0

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

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