[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(4-methylpiperazin-1-yl)-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate
Basic information
- CAS
17555-08-7- Standard SMILES
COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C- InChIKey
ZEYYVXQBWOTCFV-XMMCGXQGSA-N- Molecular formula
- C42H57N3O12
- Average molar mass
- 795.9 g/mol
- Monoisotopic mass
- 795.39422426
Names & identifiers
- Preferred name
- [(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(4-methylpiperazin-1-yl)-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate
- IUPAC
- [(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(4-methylpiperazin-1-yl)-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate
Names & synonyms
17555-08-72,7-(Epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-1,11(2H)-dione, 2,4,12,16,18,20,22-heptamethyl-5,6,9,17,19,21-hexahydroxy-23-methoxy- 8-(4-methyl-1-piperazinyl)-, 21-acetate
Database identifiers
- CAS
17555-08-7- PubChem CID
- 6444769
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 208 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 4
- Heavy atoms
- 57
- Formal charge
- 0
- Complexity
- 1,530
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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