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Cyclopropaneacetamide-Exatecan

CAT: 0607-BA2345-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0607-BA2345-100Size:100 mg
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CAS Number
2414254-36-5
Form
A solid
Molecular Formula
C29H28FN3O6
Molecular Weight
533.55
Shipping Conditions
Blue ice
Storage Conditions
Tightly sealed and desiccated at -20°C, protect from light.

Chemical Information

Cyclopropaneacetamide-Exatecan
CAS Number2414254-36-5
PubChem CID156758578
IUPAC Name(2S)-2-cyclopropyl-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide
Molecular FormulaC29H28FN3O6
Molecular Weight533.5
XLogP0.8
Topological Polar Surface Area129
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count39
Formal Charge0
Complexity1180
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)[C@H](C7CC7)O)O
InChI
InChI=1S/C29H28FN3O6/c1-3-29(38)17-8-21-24-15(10-33(21)27(36)16(17)11-39-28(29)37)23-19(32-26(35)25(34)13-4-5-13)7-6-14-12(2)18(30)9-20(31-24)22(14)23/h8-9,13,19,25,34,38H,3-7,10-11H2,1-2H3,(H,32,35)/t19-,25-,29-/m0/s1
InChIKey
ODYAHADGPIHDQN-AHGJQYSPSA-N
Chemical Structure
2D Structure
2D structure of Cyclopropaneacetamide-Exatecan
CAS: 2414254-36-5
CID: 156758578
Formula: C29H28FN3O6
MW: 533.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight533.5
XLogP30.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass533.19621378
Monoisotopic Mass533.19621378
Topological Polar Surface Area129 Ų
Heavy Atom Count39
Formal Charge0
Complexity1180
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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