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81072-21-1 | 5-[[(3S,5R,8R,9S,10S,13R,17S)-14-HYDROXY-10,13-DIMETHYL-17-(5-OXO-2H-F URAN-3-YL)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-TETRADECAHYDROCYCLOPENTA[A ]PHENANTHREN-3-YL]OXYCARBONYLMETHYLCARBAMOYL]PENTANOIC ACID
CAS No: 81072-21-1 Catalog No: AG005HHU MDL No:
Product Description
Catalog Number:
AG005HHU
Chemical Name:
5-[[(3S,5R,8R,9S,10S,13R,17S)-14-HYDROXY-10,13-DIMETHYL-17-(5-OXO-2H-F URAN-3-YL)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-TETRADECAHYDROCYCLOPENTA[A ]PHENANTHREN-3-YL]OXYCARBONYLMETHYLCARBAMOYL]PENTANOIC ACID
CAS Number:
81072-21-1
Molecular Formula:
C31H45NO8
Molecular Weight:
559.6909
IUPAC Name:
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-oxohexanoic acid
InChI:
InChI=1S/C31H45NO8/c1-29-12-9-21(40-28(37)17-32-25(33)5-3-4-6-26(34)35)16-20(29)7-8-24-23(29)10-13-30(2)22(11-14-31(24,30)38)19-15-27(36)39-18-19/h15,20-24,38H,3-14,16-18H2,1-2H3,(H,32,33)(H,34,35)/t20-,21+,22-,23+,24-,29+,30-,31?/m1/s1
InChI Key:
BJXQEBZDXJGTGH-GIFLSGSOSA-N
SMILES:
O=C(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)CCCCC(=O)O
Properties
Complexity:
1070
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
559.315g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
559.7g/mol
Monoisotopic Mass:
559.315g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
139A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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