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Hydrotecan

CAT: 0013-GTR19263688-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19263688-02Size:10 mg
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Description
Hydrotecan is an auristatin derivative utilized as an ADC cytotoxin, and it serves as a component in the synthesis of ADC molecules.
CAS Number
2694026-68-9
Smiles
C (C) [C@]1 (O) C2=C (C (=O) N3C (=C2) C=4C (C3) =CC=5C (N4) =CC (F) =C (C) C5CCCCO) COC1=O
Molecular Formula
C25H25FN2O5
Molecular Weight
452.48
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(19S)-19-ethyl-6-fluoro-19-hydroxy-8-(4-hydroxybutyl)-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CAS Number2694026-68-9
PubChem CID156842143
IUPAC Name(19S)-19-ethyl-6-fluoro-19-hydroxy-8-(4-hydroxybutyl)-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
Molecular FormulaC25H25FN2O5
Molecular Weight452.5
XLogP1.7
Topological Polar Surface Area100
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity903
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C(=C(C=C5N=C4C3=C2)F)C)CCCCO)O
InChI
InChI=1S/C25H25FN2O5/c1-3-25(32)18-9-21-22-14(11-28(21)23(30)17(18)12-33-24(25)31)8-16-15(6-4-5-7-29)13(2)19(26)10-20(16)27-22/h8-10,29,32H,3-7,11-12H2,1-2H3/t25-/m0/s1
InChIKey
ONYHGBIBPUOZCP-VWLOTQADSA-N
Chemical Structure
2D Structure
2D structure of (19S)-19-ethyl-6-fluoro-19-hydroxy-8-(4-hydroxybutyl)-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CAS: 2694026-68-9
CID: 156842143
Formula: C25H25FN2O5
MW: 452.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight452.5
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass452.17475006
Monoisotopic Mass452.17475006
Topological Polar Surface Area100 Ų
Heavy Atom Count33
Formal Charge0
Complexity903
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-164378-01Hydrotecan
HY-178275Hydrotecan-NH-L-Ala-L-Val-L-Gln (CO-C5-succinimide) -D-glucitol

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