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Home > Other Heterocycles > 126-17-0
126-17-0 | Spirosol-5-en-3-ol, (3β,22α,25R)-
CAS No: 126-17-0 Catalog No: AG000QO7 MDL No:MFCD00037844
Product Description
Catalog Number:
AG000QO7
Chemical Name:
Spirosol-5-en-3-ol, (3β,22α,25R)-
CAS Number:
126-17-0
Molecular Formula:
C27H45NO
Molecular Weight:
399.6523
MDL Number:
MFCD00037844
IUPAC Name:
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
InChI:
InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
InChI Key:
KWVISVAMQJWJSZ-VKROHFNGSA-N
SMILES:
C[C@@H]1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CCCC3)C
EC Number:
204-774-2
UNII:
L40Y453Y96
Properties
Complexity:
749
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
11
Defined Bond Stereocenter Count:
0
Exact Mass:
413.329g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
413.646g/mol
Monoisotopic Mass:
413.329g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
41.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4
Literature
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