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TH 1338

CAT: 0926-IAC49460-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-IAC49460-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1258494-60-8
MDL Number
MFCD23381068
Smiles
CCC1=C2CN3C (=C (C4=C (C3=O) COC (=O) C4 (CC) O) N) C2=NC5=CC=CC=C51
Molecular Formula
C22H21N3O4
Molecular Weight
391.4 g/mol
Controlled
No

Chemical Information

(S)-5-Amino-4,11-diethyl-4-hydroxy-1,12-dihydro-14H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H)-dione
CAS Number1258494-60-8
PubChem CID53318291
IUPAC Name(19S)-21-amino-10,19-diethyl-19-hydroxy-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 FormulaC22H21N3O4
Molecular Weight391.4
XLogP0.8
Topological Polar Surface Area106
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count29
Formal Charge0
Complexity834
SMILES
CCC1=C2CN3C(=C(C4=C(C3=O)COC(=O)[C@@]4(CC)O)N)C2=NC5=CC=CC=C51
InChI
InChI=1S/C22H21N3O4/c1-3-11-12-7-5-6-8-15(12)24-18-13(11)9-25-19(18)17(23)16-14(20(25)26)10-29-21(27)22(16,28)4-2/h5-8,28H,3-4,9-10,23H2,1-2H3/t22-/m0/s1
InChIKey
GDSWDKUWTYXXOX-QFIPXVFZSA-N
Chemical Structure
2D Structure
2D structure of (S)-5-Amino-4,11-diethyl-4-hydroxy-1,12-dihydro-14H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H)-dione
CAS: 1258494-60-8
CID: 53318291
Formula: C22H21N3O4
MW: 391.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight391.4
XLogP30.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass391.15320616
Monoisotopic Mass391.15320616
Topological Polar Surface Area106 Ų
Heavy Atom Count29
Formal Charge0
Complexity834
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

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