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1H-Benzo[b]fluorene-5,10-dione,1,3-bis(acetyloxy)-11-diazo-2,3,4,11-tetrahydro-2,4,9-trihydroxy-2-methyl-,(1R,2R,3R,4S)- structure
1H-Benzo[b]fluorene-5,10-dione,1,3-bis(acetyloxy)-11-diazo-2,3,4,11-tetrahydro-2,4,9-trihydroxy-2-methyl-,(1R,2R,3R,4S)- structure

1H-Benzo[b]fluorene-5,10-dione,1,3-bis(acetyloxy)-11-diazo-2,3,4,11-tetrahydro-2,4,9-trihydroxy-2-methyl-,(1R,2R,3R,4S)-

Iupac Name:sodium;7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate
CAS No.:30123-17-2
Molecular Weight:458.933
1. Names and Identifiers
1.1 Name
1H-Benzo[b]fluorene-5,10-dione,1,3-bis(acetyloxy)-11-diazo-2,3,4,11-tetrahydro-2,4,9-trihydroxy-2-methyl-,(1R,2R,3R,4S)-
1.2 Synonyms

1H-Benzo[b]fluorene-5,10-dione,1,3-bis(acetyloxy)-11-diazo-2,3,4,11-tetrahydro-2,4,9-trihydroxy-2-methyl-,[1R-(1a,2a,3b,4a)]- Kinamycin D

1.3 CAS No.
30123-17-2
1.4 CID
23663953
1.5 EINECS(EC#)
261-817-8
1.6 Molecular Formula
C22H20N2O5 (isomer)
1.7 Inchi
InChI=1S/C21H25ClN2O4S.Na/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28;/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26);/q;+1/p-1
1.8 InChkey
ZLBSUOGMZDXYKE-UHFFFAOYSA-M
1.9 Canonical Smiles
CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)NCCCCCCC(=O)[O-].[Na+]
1.10 Isomers Smiles
CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)NCCCCCCC(=O)[O-].[Na+]
2. 3D Conformer
3. Properties
3.1 Melting Point
1800C
3.2 Boiling Point
526.6°C at 760 mmHg
3.3 Flash Point
89.6°C
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:458.933g/mol
  • Molecular Formula:C22H20N2O5
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:458.1043004
  • Monoisotopic Mass:458.1043004
  • Complexity:660
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:97.9
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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