Structure

InChI Key LJKDPUCDUDLUOM-UHFFFAOYSA-N
Smile CC(=O)Oc1c(OC(C)=O)c(C=O)c2c(OC(C)=O)c(-c3c(C)cc4c(C(C)C)c(OC(C)=O)c(OC(C)=O)c(C=O)c4c3OC(C)=O)c(C)cc2c1C(C)C
InChI
InChI=1S/C42H42O14/c1-17(2)31-27-13-19(5)33(39(53-23(9)47)35(27)29(15-43)37(51-21(7)45)41(31)55-25(11)49)34-20(6)14-28-32(18(3)4)42(56-26(12)50)38(52-22(8)46)30(16-44)36(28)40(34)54-24(10)48/h13-18H,1-12H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H42O14
Molecular Weight 770.78
AlogP 7.7
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 11.0
Polar Surface Area 191.94
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 56.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Small Cell Lung Carcinoma 2 D055752 ClinicalTrials
Adrenal Cortex Neoplasms 2 D000306 ClinicalTrials
Gliosarcoma 2 D018316 ClinicalTrials
Leukemia, Lymphocytic, Chronic, B-Cell 1 D015451 ClinicalTrials
Multiple Myeloma 1 D009101 ClinicalTrials
Central Nervous System Neoplasms 1 D016543 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL447686
EPA CompTox DTXSID10184744
FDA SRS S7RL72610R
PubChem 227456
ZINC ZINC000095542830