SABARUBICIN

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Synonyms
Status
Molecule Category Free-form
UNII XS499WOZ93
EPA CompTox DTXSID30870233

Structure

InChI Key VQHRZZISQVWPLK-UIRGBLDSSA-N
Smiles C[C@@H]1O[C@@H](O[C@@H]2[C@H](C)O[C@@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3ccccc3C5=O)C[C@@H]2O)C[C@H](N)[C@@H]1O
InChI
InChI=1S/C32H37NO13/c1-12-26(37)17(33)7-21(43-12)46-31-13(2)44-22(8-18(31)35)45-19-10-32(42,20(36)11-34)9-16-23(19)30(41)25-24(29(16)40)27(38)14-5-3-4-6-15(14)28(25)39/h3-6,12-13,17-19,21-22,26,31,34-35,37,40-42H,7-11,33H2,1-2H3/t12-,13-,17-,18-,19-,21-,22-,26+,31+,32-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H37NO13
Molecular Weight 643.64
AlogP -0.13
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 6.0
Polar Surface Area 235.53
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 46.0

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL1230227
DrugBank DB12410
FDA SRS XS499WOZ93
PDB 44D
PubChem 151897
SureChEMBL SCHEMBL5953752
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