Basic information
- CAS
63084-42-4- Standard SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(NC=O)C(O)C(C)O1- InChIKey
AQFSEUJDYAJBPS-QKWARWMISA-N- Molecular formula
- C28H29NO11
- Average molar mass
- 555.5 g/mol
- Monoisotopic mass
- 555.17406074
Names & identifiers
- Preferred name
- N-Formyl daunorubicin
- IUPAC
- N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]formamide
- English name
- (8S,10S)-8-Acetyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-10-[(3-(formylamino)-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-5,12-naphthacenedione
- Molecular formula
- C28H29NO11
- Molecular weight
- 555.53
Names & synonyms
NSC-227012NSC227012N-Formyl daunorubicinSCHEMBL7743847DTXSID10979036(1S,3S)-3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-[(hydroxymethylidene)amino]hexopyranoside3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-[(hydroxymethylidene)amino]hexopyranoside5, 8-acetyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-10-[[2,3,6-trideoxy-3-(formylamino)-.alpha.-L-lyxo-hexopyranosyl]oxy]-, (8S-cis)-Baumycin C1Pathomycin C1N-Formyldaunorubicin(8S)-8-Acetyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-10α-[[3-formylamino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl]oxy]-5,12-naphthacenedione
Show more names
(8S,10S)-8-Acetyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-10-[(3-(formylamino)-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-5,12-naphthacenedione5,12-Naphthacenedione, 8-acetyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-10-[[2,3,6-trideoxy-3-(formylamino)-α-L-lyxo-hexopyranosyl]oxy]-, (8S,10S)-
Database identifiers
- CAS
63084-42-4- PubChem CID
- 313313
- DTXSID
DTXSID10979036
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 189 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 5
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 1,020
Physicochemical properties
- Boiling point
- 845.8 · 845.8±65.0 °C(Predicted)
- Density
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- pka
- 7.39 · 7.39±0.60(Predicted)
Chemistry & industry
Applications
UsesBaumycin C1 is a molecule of interest in the research of Doxorubicin (23214-92-8) analogs/impurities. Doxorubicin is a chemotherapy drug commonly used to treat leukemias and Hodgkin''s lymphoma, cancers of the bladder, breast, stomach, lung, ovaries, thyroid, soft tissue sarcoma, multiple myeloma, among others.
Suppliers6 total
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
湖北摩科化学有限公司18627753421; 18627756402 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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