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81072-22-2 | METHYL 5-[[(3S,5R,8R,9S,10S,13R,17S)-14-HYDROXY-10,13-DIMETHYL-17-(5-O XO-2H-FURAN-3-YL)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-TETRADECAHYDROCYCLO PENTA[A]PHENANTHREN-3-YL]OXYCARBONYLMETHYLCARBAMOYL]PENTANOATE
CAS No: 81072-22-2 Catalog No: AG005GHC MDL No:
Product Description
Catalog Number:
AG005GHC
Chemical Name:
METHYL 5-[[(3S,5R,8R,9S,10S,13R,17S)-14-HYDROXY-10,13-DIMETHYL-17-(5-O XO-2H-FURAN-3-YL)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-TETRADECAHYDROCYCLO PENTA[A]PHENANTHREN-3-YL]OXYCARBONYLMETHYLCARBAMOYL]PENTANOATE
CAS Number:
81072-22-2
Molecular Formula:
C32H47NO8
Molecular Weight:
573.7175
IUPAC Name:
methyl 6-[[2-[[(3S,5R,8R,9S,10S,13R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]amino]-6-oxohexanoate
InChI:
InChI=1S/C32H47NO8/c1-30-13-10-22(41-29(37)18-33-26(34)6-4-5-7-27(35)39-3)17-21(30)8-9-25-24(30)11-14-31(2)23(12-15-32(25,31)38)20-16-28(36)40-19-20/h16,21-25,38H,4-15,17-19H2,1-3H3,(H,33,34)/t21-,22+,23-,24+,25-,30+,31-,32?/m1/s1
InChI Key:
MOUNCCKDEBNFDK-NGLLPRLISA-N
SMILES:
COC(=O)CCCCC(=O)NCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2(C1(O)CC[C@H]2C1=CC(=O)OC1)C)C
Properties
Complexity:
1090
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
573.33g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
573.727g/mol
Monoisotopic Mass:
573.33g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
128A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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