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155751-72-7

155751-72-7 | 1,7-Dioxaspiro[5.5]undec-10-ene-2-propanoic acid, α,5-dihydroxy-α,2,10-trimethyl-8-[1-methyl-3-[octahydro-8'-hydroxy-6'-[1-hydroxy-3-(3-methyl-2,8-dioxaspiro[5.5]undec-4-yl)butyl]-5-methyl-7'-methylenespiro[furan-2(3H),2'(3'H)-pyrano[3,2-b]pyran]-5-yl]-2-propen-1-yl]-, potassium salt (1:1)

CAS No: 155751-72-7 Catalog No: AG001O68 MDL No:

Product Description

Catalog Number:
AG001O68
Chemical Name:
1,7-Dioxaspiro[5.5]undec-10-ene-2-propanoic acid, α,5-dihydroxy-α,2,10-trimethyl-8-[1-methyl-3-[octahydro-8'-hydroxy-6'-[1-hydroxy-3-(3-methyl-2,8-dioxaspiro[5.5]undec-4-yl)butyl]-5-methyl-7'-methylenespiro[furan-2(3H),2'(3'H)-pyrano[3,2-b]pyran]-5-yl]-2-propen-1-yl]-, potassium salt (1:1)
CAS Number:
155751-72-7
Molecular Formula:
C46H71KO13
Molecular Weight:
871.1464
IUPAC Name:
potassium;2-hydroxy-3-[11-hydroxy-2-[4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoate
InChI:
InChI=1S/C44H68O13.K/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42;/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49);/q;+1/p-1
InChI Key:
UXRQUXBFVICHQJ-UHFFFAOYSA-M
SMILES:
CC1=CC2(OC(C1)C(C=CC1(C)CCC3(O1)CCC1C(O3)C(O)C(=C)C(O1)C(CC(C1CC3(CCCOC3)COC1C)C)O)C)OC(C)(CCC2O)CC(C(=O)[O-])(O)C.[K+]

Properties

Complexity:
1530  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
842.422g/mol
Formal Charge:
0
Heavy Atom Count:
58  
Hydrogen Bond Acceptor Count:
13  
Hydrogen Bond Donor Count:
4  
Isotope Atom Count:
0
Molecular Weight:
843.105g/mol
Monoisotopic Mass:
842.422g/mol
Rotatable Bond Count:
10  
Topological Polar Surface Area:
186A^2
Undefined Atom Stereocenter Count:
17  
Undefined Bond Stereocenter Count:
1  

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