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Eribulin Related Compound 3

CAT: 1596-AR-E10220-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E10220-01Size:10 Units
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CAS Number
1808153-90-3
Molecular Formula
C30H54O7SSi2
Molecular Weight
614.99
API Name
Eribulin

Chemical Information

2-((2S,3S,4R,5R)-5-((S)-2,3-bis(tert-butyldimethylsilyloxy)propyl)-4-methoxy-3-(tosylmethyl)tetrahydrofuran-2-yl)acetaldehyde
CAS Number1808153-90-3
PubChem CID154703186
IUPAC Name2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]acetaldehyde
Molecular FormulaC30H54O7SSi2
Molecular Weight615.0
Topological Polar Surface Area96.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count15
Heavy Atom Count40
Formal Charge0
Complexity910
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C[C@H]2[C@@H](O[C@@H]([C@@H]2OC)C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC=O
InChI
InChI=1S/C30H54O7SSi2/c1-22-13-15-24(16-14-22)38(32,33)21-25-26(17-18-31)36-27(28(25)34-8)19-23(37-40(11,12)30(5,6)7)20-35-39(9,10)29(2,3)4/h13-16,18,23,25-28H,17,19-21H2,1-12H3/t23-,25-,26-,27+,28+/m0/s1
InChIKey
KOLNCCOWEPGLNP-GRPMBEMWSA-N
Chemical Structure
2D Structure
2D structure of 2-((2S,3S,4R,5R)-5-((S)-2,3-bis(tert-butyldimethylsilyloxy)propyl)-4-methoxy-3-(tosylmethyl)tetrahydrofuran-2-yl)acetaldehyde
CAS: 1808153-90-3
CID: 154703186
Formula: C30H54O7SSi2
MW: 615.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight615.0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count15
Exact Mass614.31287830
Monoisotopic Mass614.31287830
Topological Polar Surface Area96.5 Ų
Heavy Atom Count40
Formal Charge0
Complexity910
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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