T2Z
- Molecular formula
- C30 H48 O9
- Molecular weight (g/mol)
- 552.71
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- [(2~{S},3~{S},4~{E},6~{S},7~{R},10~{R})-3,7-dimethyl-2-[(2~{E},4~{E},6~{R})-6-methyl-6-oxidanyl-7-[(2~{R},3~{R})-3-[(2~{R},3~{S})-3-oxidanylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,10-bis(oxidanyl)-12-oxidanylidene-1-oxacyclododec-4-en-6-yl] ethanoate
- SMILES
- CCC(C(C)C1C(O1)CC(C)(C=CC=C(C)C2C(C=CC(C(CCC(CC(=O)O2)O)(C)O)OC(=O)C)C)O)O
- Isomeric SMILES
- CC[C@@H]([C@@H](C)[C@@H]1[C@H](O1)C[C@](C)(/C=C/C=C(C)/[C@@H]2[C@H](/C=C/[C@@H]([C@](CC[C@H](CC(=O)O2)O)(C)O)OC(=O)C)C)O)O
- InChI
- InChI=1S/C30H48O9/c1-8-23(33)20(4)28-24(38-28)17-29(6,35)14-9-10-18(2)27-19(3)11-12-25(37-21(5)31)30(7,36)15-13-22(32)16-26(34)39-27/h9-12,14,19-20,22-25,27-28,32-33,35-36H,8,13,15-17H2,1-7H3/b12-11+,14-9+,18-10+/t19-,20+,22+,23-,24+,25-,27+,28+,29-,30+/m0/s1
- InChIKey
- SDUSVHUQNWGNCQ-MLQHUJDKSA-N
Chemical & physical properties
- HBA
- 9
- HBD
- 4
- TPSA (Ų)
- 146.05
- cLogP
- 3.14
- Chiral atoms
- 10
- Molar refractivity
- 146.48
- Rings
- 2
- Aromatic rings
- 0
- Fraction Csp³
- 0.73
- Formal charge
- 0
Calculated properties
QED0.147
NPScore0.19754527
SAScore9.374493514