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Ledipasvir diacetone

CAT: 0926-CKC65548-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-CKC65548-01Size:10 mg
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CAS Number
1502655-48-2
Smiles
CC1=CC=C (C=C1) N2N=C (C (=N2) N) C (=O) O
Molecular Formula
C55H66F2N8O8
Molecular Weight
1,005.2 g/mol
Controlled
No

Chemical Information

Ledipasvir diacetone
CAS Number1502655-48-2
PubChem CID92044391
IUPAC Namemethyl N-[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;bis(propan-2-one)
Molecular FormulaC55H66F2N8O8
Molecular Weight1005.2
Topological Polar Surface Area209
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Heavy Atom Count73
Formal Charge0
Complexity1850
SMILES
CC(C)[C@@H](C(=O)N1CC2(CC2)C[C@H]1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)C7=CC8=C(C=C7)N=C(N8)[C@@H]9[C@H]1CC[C@H](C1)N9C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC.CC(=O)C.CC(=O)C
InChI
InChI=1S/C49H54F2N8O6.2C3H6O/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6;2*1-3(2)4/h8-10,12-14,18-20,22,24-25,29-30,38-41H,7,11,15-17,21,23H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63);2*1-2H3/t29-,30+,38-,39-,40-,41-;;/m0../s1
InChIKey
LXKDKHCANHWUPC-YGWQTYEPSA-N
Chemical Structure
2D Structure
2D structure of Ledipasvir diacetone
CAS: 1502655-48-2
CID: 92044391
Formula: C55H66F2N8O8
MW: 1005.2
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1005.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Exact Mass1004.49716742
Monoisotopic Mass1004.49716742
Topological Polar Surface Area209 Ų
Heavy Atom Count73
Formal Charge0
Complexity1850
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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