BGZ
- Molecular formula
- C30 H48 O8
- Molecular weight (g/mol)
- 536.71
- 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~{S})-6-methyl-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
- Isomeric SMILES
- CC[C@@H]([C@@H](C)[C@@H]1[C@H](O1)C[C@H](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
- InChI
- InChI=1S/C30H48O8/c1-8-24(33)21(5)29-25(37-29)16-18(2)10-9-11-19(3)28-20(4)12-13-26(36-22(6)31)30(7,35)15-14-23(32)17-27(34)38-28/h9-13,18,20-21,23-26,28-29,32-33,35H,8,14-17H2,1-7H3/b10-9+,13-12+,19-11+/t18-,20+,21-,23-,24+,25-,26+,28-,29-,30-/m1/s1
- InChIKey
- SDOUORKJIJYJNW-QHOUZYGJSA-N
Chemical & physical properties
- HBA
- 8
- HBD
- 3
- TPSA (Ų)
- 125.82
- cLogP
- 4.02
- Chiral atoms
- 10
- Molar refractivity
- 145.02
- Rings
- 2
- Aromatic rings
- 0
- Fraction Csp³
- 0.73
- Formal charge
- 0
Calculated properties
QED0.175
NPScore0.171070393
SAScore9.371067629