9B0
- Molecular formula
- C40 H66 N2 O9
- Molecular weight (g/mol)
- 718.97
- Classification
- NATURAL_PRODUCT
Related PDB structures · 3
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] 4-cycloheptylpiperazine-1-carboxylate
- 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)N3CCN(CC3)C4CCCCCC4)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)N3CCN(CC3)C4CCCCCC4)C)O)O
- InChI
- InChI=1S/C40H66N2O9/c1-7-32(44)29(4)37-33(49-37)26-39(5,47)19-12-13-27(2)36-28(3)16-17-34(40(6,48)20-18-31(43)25-35(45)51-36)50-38(46)42-23-21-41(22-24-42)30-14-10-8-9-11-15-30/h12-13,16-17,19,28-34,36-37,43-44,47-48H,7-11,14-15,18,20-26H2,1-6H3/b17-16+,19-12+,27-13+/t28-,29+,31+,32-,33+,34-,36+,37+,39-,40+/m0/s1
- InChIKey
- MNOMBFWMICHMKG-MGYWSNOQSA-N
- CAS
- 630100-90-2
Chemical & physical properties
- HBA
- 10
- HBD
- 4
- TPSA (Ų)
- 152.53
- cLogP
- 5.05
- Chiral atoms
- 10
- Molar refractivity
- 195.83
- Rings
- 4
- Aromatic rings
- 0
- Fraction Csp³
- 0.8
- Formal charge
- 0
Calculated properties
QED0.079
NPScore0.110459417
SAScore9.6374098