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24887-77-2 | Bufanolide
CAS No: 24887-77-2 Catalog No: AG002PQR MDL No:
Product Description
Catalog Number:
AG002PQR
Chemical Name:
Bufanolide
CAS Number:
24887-77-2
Molecular Formula:
C24H38O2
Molecular Weight:
358.5573
IUPAC Name:
(5R)-5-[(8R,9S,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxan-2-one
InChI:
InChI=1S/C24H38O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h16-21H,3-15H2,1-2H3/t16-,17?,18-,19+,20+,21-,23-,24+/m0/s1
InChI Key:
PXOHOSHERMSUCD-YQMMVUDVSA-N
SMILES:
O=C1CC[C@@H](CO1)[C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2
Properties
Complexity:
571
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
358.287g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
358.566g/mol
Monoisotopic Mass:
358.287g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
7.5
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