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733034-46-3 | 1S,2S,6S,7,8S,8AR-HEXAHYDRO-BETA,DELTA,6-TRIHYDROXY-2-METHYL-8-[(2S)-2-METHYL-1-OXOBUTOXY]-4-(NITROOXY)BUTYL ESTER, 1-NAPHTHALENEHEPTANOIC ACID
CAS No: 733034-46-3 Catalog No: AG00FBHV MDL No:
Product Description
Catalog Number:
AG00FBHV
Chemical Name:
1S,2S,6S,7,8S,8AR-HEXAHYDRO-BETA,DELTA,6-TRIHYDROXY-2-METHYL-8-[(2S)-2-METHYL-1-OXOBUTOXY]-4-(NITROOXY)BUTYL ESTER, 1-NAPHTHALENEHEPTANOIC ACID
CAS Number:
733034-46-3
IUPAC Name:
4-nitrooxybutyl (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
InChI:
InChI=1S/C27H43NO10/c1-4-17(2)27(33)38-24-15-21(30)13-19-8-7-18(3)23(26(19)24)10-9-20(29)14-22(31)16-25(32)36-11-5-6-12-37-28(34)35/h7-8,13,17-18,20-24,26,29-31H,4-6,9-12,14-16H2,1-3H3/t17-,18-,20+,21+,22+,23-,24-,26-/m0/s1
InChI Key:
BYXWQFNMLQKHSM-DCOASORXSA-N
Properties
Complexity:
838
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
541.289g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
541.638g/mol
Monoisotopic Mass:
541.289g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
168A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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