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Home > Other Heterocycles > 16653-52-4
16653-52-4 | Spirostan-3,12-diol, (3β,5α,12β,25R)-
CAS No: 16653-52-4 Catalog No: AG001WTB MDL No:
Product Description
Catalog Number:
AG001WTB
Chemical Name:
Spirostan-3,12-diol, (3β,5α,12β,25R)-
CAS Number:
16653-52-4
Molecular Formula:
C27H44O4
Molecular Weight:
432.6359
IUPAC Name:
(1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,16-diol
InChI:
InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,23-,24+,25+,26-,27-/m1/s1
InChI Key:
BQNMOLSYHYSCMS-TUUYSWIFSA-N
SMILES:
C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1C[C@H]2O)(C)CC[C@@H](C3)O)C
Properties
Complexity:
726
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
13
Defined Bond Stereocenter Count:
0
Exact Mass:
432.324g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
432.645g/mol
Monoisotopic Mass:
432.324g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
58.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
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