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Kopsoffinol

CAT: 0013-GTR19211675-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19211675-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Kopsoffinol
CAS Number
96935-25-0
Smiles
C (OC) (=O) C1C23C4 (C5C (C1) (CC2) CCCN5CC4) C=6C (N3) =CC=C (C6) C7N8C=9C%10C (C (C) O) (C7) CCCN%10CCC9C=%11C8=CC=CC%11
Molecular Formula
C40H48N4O3
Molecular Weight
632.83
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Kopsoffinol

Kopsoffinol has been reported in Kopsia pauciflora with data available.

CAS Number96935-25-0
PubChem CID180723
IUPAC Namemethyl 6-[15-(1-hydroxyethyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate
Molecular FormulaC40H48N4O3
Molecular Weight632.8
XLogP5.1
Topological Polar Surface Area70
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count47
Formal Charge0
Complexity1330
SMILES
CC(C12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(C2)C6=CC7=C(C=C6)NC89C71CCN2C1C(CCC2)(CC8)CC9C(=O)OC)O
InChI
InChI=1S/C40H48N4O3/c1-24(45)38-13-6-17-42-19-11-27-26-7-3-4-8-31(26)44(33(27)34(38)42)32(23-38)25-9-10-30-28(21-25)39-16-20-43-18-5-12-37(36(39)43)14-15-40(39,41-30)29(22-37)35(46)47-2/h3-4,7-10,21,24,29,32,34,36,41,45H,5-6,11-20,22-23H2,1-2H3
InChIKey
NKQJSTGACVZXMS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Kopsoffinol
CAS: 96935-25-0
CID: 180723
Formula: C40H48N4O3
MW: 632.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight632.8
XLogP35.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass632.37264141
Monoisotopic Mass632.37264141
Topological Polar Surface Area70 Ų
Heavy Atom Count47
Formal Charge0
Complexity1330
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count9
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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