Anthrone, 4a,9a-epoxy-3-(2,3-epoxybutyryl)-1,2,3,4,4a,9a-hexahydro-1,3,4,5,10-pentahydroxy-2-methyl-
Basic information
- CAS
18700-78-2- Standard SMILES
CC1OC1C(=O)[C@]1(O)[C@H](C)[C@@H](O)[C@@]23O[C@@]2([C@H](O)c2c(O)cccc2C3=O)[C@H]1O- InChIKey
ZGZVMKCZHDIFQA-ZHOLQEHSSA-N- Molecular formula
- C19H20O9
- Average molar mass
- 392.4 g/mol
- Monoisotopic mass
- 392.11073221
Names & identifiers
- Preferred name
- Anthrone, 4a,9a-epoxy-3-(2,3-epoxybutyryl)-1,2,3,4,4a,9a-hexahydro-1,3,4,5,10-pentahydroxy-2-methyl-
- IUPAC
- (1R,9R,10S,11S,12S,13R,14R)-7,9,11,12,14-pentahydroxy-13-methyl-12-(3-methyloxirane-2-carbonyl)-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-2-one
- English name
- 1,2,3,4-Tetrahydro-1,3,4,5,10-pentahydroxy-2-methyl-3-[(3-methyloxiranyl)carbonyl]-4a,9a-epoxyanthracen-9(10H)-one
- Molecular formula
- C19H20O9
- Molecular weight
- 392.36
Names & synonyms
CERVICARCIN [MI]UNII-X5Y33QX913SCHEMBL16431085NSC 65380BRN 1335263(1R,9R,10S,11S,12S,13R,14R)-7,9,11,12,14-pentahydroxy-13-methyl-12-(3-methyloxirane-2-carbonyl)-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-2-one1,2,3,4-Tetrahydro-1,3,4,5,10-pentahydroxy-2-methyl-3-[(3-methyloxiranyl)carbonyl]-4a,9a-epoxyanthra5-19-07-00137 (Beilstein Handbook Reference)Q272935884A,9A-EPOXYANTHRACEN-9(10H)-ONE, 1,2,3,4-TETRAHYDRO-1,3,4,5,10-PENTAHYDROXY-2-METHYL-3-((3-METHYL-2-OXIRANYL)CARBONYL)-4a,9a-Epoxyanthracen-9(10H)-one, 1,2,3,4-tetrahydro-1,3,4,5,10-pentahydroxy-2-methyl-3-((3-methyloxiranyl)carbonyl)-Anthrone, 4a,9a-epoxy-3-(2,3-epoxybutyryl)-1,2,3,4,4a,9a-hexahydro-1,3,4,5,10-pentahydroxy-2-methyl-
Show more names
Cervicarcin4a,9a-Epoxy-3-(2,3-epoxy-1-oxobutan-1-yl)-1,2,3,4,4a,9a-hexahydro-1,3,4,5,10-pentahydroxy-2-methylanthrone1,2,3,4-Tetrahydro-1,3,4,5,10-pentahydroxy-2-methyl-3-[(3-methyloxiranyl)carbonyl]-4a,9a-epoxyanthracen-9(10H)-one
Properties
Computed structural properties
- XLogP
- -1.4
- Topological polar surface area
- 160 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 2
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 756
Physicochemical properties
- Melting point
- 203 · 203-205° (dec)
- alpha
- 20 · D20 -144° (in ethanol)
- Boiling point
- 686 · 686.0±55.0 °C(Predicted)
- Density
- 1.74 · 1.74±0.1 g/cm3(Predicted)
- pka
- 9 · 9.0(at 25℃)
- FDA UNII
- 5 Y33QX913 · X5Y33QX913
- Toxicity
- 50 i.p · LD50 i.p. in mice: 48.5 mg/kg (Itakura)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 i.p. in mice: 48.5 mg/kg (Itakura)
Chemistry & industry
Applications
UsesCervicarcin is an antitumor antibiotic produced by Streptomyces ogaensis.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…