Basic information
- CAS
71628-96-1- Standard SMILES
CO[C@H]1C[C@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)OC1OC2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O- InChIKey
LWYJUZBXGAFFLP-FEMZJCMLSA-N- Molecular formula
- C28H31NO10
- Average molar mass
- 541.5 g/mol
- Monoisotopic mass
- 541.19479619
Names & identifiers
- Preferred name
- 2,6-Epoxy-2H-naphthaceno[1,2-b]oxocin-9,16-dione, 4-(dimethylamino)-3,4,5,6,11,12,13,14-octahydro-3,5,8,10,13-pentahydroxy-11-methoxy-6,13-dimethyl-, (2R,3S,4R,5R,6R,11R,13R)-
- IUPAC
- (10S,12R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-10-methoxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione
- English name
- Menogaril
- Molecular formula
- C28H31NO10
- Molecular weight
- 541.55
Names & synonyms
(10S,12R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-10-methoxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione7-0-methylnogarolSCHEMBL1651790LWYJUZBXGAFFLP-FEMZJCMLSA-N2,6-Epoxy-2H-naphthaceno[1,2-b]oxocin-9,16-dione, 4-(dimethylamino)-3,4,5,6,11,12,13,14-octahydro-3,5,8,10,13-pentahydroxy-11-methoxy-6,13-dimethyl-, (2R,3S,4R,5R,6R,11R,13R)-dimethylamino-pentahydroxy-methoxy-dimethyl-[?]dione7-OMENU-52047MenogarilAids031099NSC-269148Aids-031099
Show more names
7-o-Methylnogarol7-con-O-Methylnogarol7(R)-O-Methylnorgarol
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 166 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 2
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,020
Physicochemical properties
- Melting point
- 247 · 247-249° (dec); mp 250-254° (dec)
- alpha
- 20 · D20 +857° (c = 0.112 in CHCl3); D20 +867° (c = 0.045 in CHCl3); D +958° (c = 0.163 in CHCl3)
- Boiling point
- 616.59 °C · 616.59°C (rough estimate)
- Density
- 1.3298 · 1.3298 (rough estimate)
- refractive index
- 1.629 · 1.6290 (estimate)
- pka
- 6.47 · 6.47±0.70(Predicted)
- FDA UNII
- 8 JSV4O30HQ · 8JSV4O30HQ
- NCI Drug Dictionary
- menogaril
Chemistry & industry
Applications
UsesAntineoplastic.
Suppliers3 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
LGM Pharma1-(800)-881-8210 · [email protected]
山东大有药物研发有限公司[email protected] 15165037910 · [email protected]
Related reactions
1 records
Compound notes
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