Compound class:
Natural product
|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
8
|
Hydrogen bond donors
|
4
|
Rotatable bonds
|
8
|
Topological polar surface area
|
133.52
|
Molecular weight
|
664.4
|
XLogP
|
7.26
|
No. Lipinski's rules broken
|
1
|
|
SMILES / InChI / InChIKey
|
|
Canonical SMILES
|
OCC1(C)C(O)CCC2(C1CCC(=C)C2C=CC1=CC(OC1=O)C(C1=CCOC1=O)CC1C(=C)CCC2C1(C)CCC(C2(C)CO)O)C
|
Isomeric SMILES
|
OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2/C=C/C1=CC(OC1=O)C(C1=CCOC1=O)C[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@H]([C@@]2(C)CO)O)C
|
InChI
|
InChI=1S/C40H56O8/c1-23-7-11-31-37(3,16-13-33(43)39(31,5)21-41)28(23)10-9-25-19-30(48-35(25)45)27(26-15-18-47-36(26)46)20-29-24(2)8-12-32-38(29,4)17-14-34(44)40(32,6)22-42/h9-10,15,19,27-34,41-44H,1-2,7-8,11-14,16-18,20-22H2,3-6H3/b10-9+/t27?,28-,29-,30?,31+,32+,33-,34-,37+,38+,39+,40+/m1/s1
|
InChI Key
|
WQHWOZANSOUSAY-LZBAHHAZSA-N
|
|
|