T2W
- Molecular formula
- C27 H44 N2 O5
- Molecular weight (g/mol)
- 476.66
- Classification
- NATURAL_PRODUCT
Related PDB structures · 2
Names & identifiers
- IUPAC name
- [(~{Z},2~{S})-5-[[4-[(2~{E},4~{E})-3-methyl-5-[(2~{S},4~{R})-4,6,6-trimethyl-4-oxidanyl-oxan-2-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxidanylidene-pent-3-en-2-yl] ~{N}-methylcarbamate
- SMILES
- CC(C=CC(=O)NC1CCC(CC1)CC=C(C)C=CC2CC(CC(O2)(C)C)(C)O)OC(=O)NC
- Isomeric SMILES
- C[C@@H](/C=CC(=O)NC1CCC(CC1)C/C=C(C)/C=C/[C@@H]2C[C@@](CC(O2)(C)C)(C)O)OC(=O)NC
- InChI
- InChI=1S/C27H44N2O5/c1-19(8-15-23-17-27(5,32)18-26(3,4)34-23)7-10-21-11-13-22(14-12-21)29-24(30)16-9-20(2)33-25(31)28-6/h7-9,15-16,20-23,32H,10-14,17-18H2,1-6H3,(H,28,31)(H,29,30)/b15-8+,16-9-,19-7+/t20-,21-,22+,23+,27+/m0/s1
- InChIKey
- WXUPGKFMAYJXHQ-PSSYVFDHSA-N
Chemical & physical properties
- HBA
- 5
- HBD
- 3
- TPSA (Ų)
- 96.89
- cLogP
- 4.56
- Chiral atoms
- 3
- Molar refractivity
- 134.36
- Rings
- 2
- Aromatic rings
- 0
- Fraction Csp³
- 0.7
- Formal charge
- 0
Calculated properties
QED0.352
NPScore0.090490234
SAScore8.956297441