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124554-16-1

124554-16-1 | 15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 3-[(1E)-2-[(1R,3R,4R)-3,4-dimethoxycyclohexyl]-1-methylethenyl]-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propen-1-yl)-, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-

CAS No: 124554-16-1 Catalog No: AG000M76 MDL No:

Product Description

Catalog Number:
AG000M76
Chemical Name:
15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 3-[(1E)-2-[(1R,3R,4R)-3,4-dimethoxycyclohexyl]-1-methylethenyl]-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propen-1-yl)-, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-
CAS Number:
124554-16-1
Molecular Formula:
C45H71NO12
Molecular Weight:
818.0447
IUPAC Name:
12-[1-(3,4-dimethoxycyclohexyl)prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
InChI:
InChI=1S/C45H71NO12/c1-11-14-32-20-26(2)19-27(3)21-38(55-9)41-39(56-10)23-29(5)45(52,58-41)42(49)43(50)46-18-13-12-15-33(46)44(51)57-40(30(6)34(47)25-35(32)48)28(4)22-31-16-17-36(53-7)37(24-31)54-8/h11,20,22,27,29-34,36-41,47,52H,1,12-19,21,23-25H2,2-10H3
InChI Key:
IMAXYWYQSRHDMG-UHFFFAOYSA-N
SMILES:
C=CC[C@@H]1/C=C(\C)/C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)C(=O)C(=O)N2[C@H](C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]1CC[C@H]([C@@H](C1)OC)OC)/C)CCCC2

Properties

Complexity:
1500  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
817.498g/mol
Formal Charge:
0
Heavy Atom Count:
58  
Hydrogen Bond Acceptor Count:
12  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
818.058g/mol
Monoisotopic Mass:
817.498g/mol
Rotatable Bond Count:
8  
Topological Polar Surface Area:
167A^2
Undefined Atom Stereocenter Count:
14  
Undefined Bond Stereocenter Count:
2  
XLogP3:
3.3  

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