(1R,3S,6S,10S,11R)-7-[(4-benzoylpiperazin-1-yl)methyl]-3,12-dimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one

• ChemBase ID: 185132
• Molecular Formular: C26H32N2O4
• Molecular Mass: 436.54328
• Monoisotopic Mass: 436.23620751
• SMILES: [C@]123O[C@]1(CC[C@@H]1[C@@H]([C@H]2C(=CC3)C)OC(=O)C1CN1CCN(C(=O)c2ccccc2)CC1)C
• Canonical SMILES: O=C1O[C@H]2[C@H](C1CN1CCN(CC1)C(=O)c1ccccc1)CC[C@]1([C@@]3([C@@H]2C(=CC3)C)O1)C
• InChI: InChI=1S/C26H32N2O4/c1-17-8-11-26-21(17)22-19(9-10-25(26,2)32-26)20(24(30)31-22)16-27-12-14-28(15-13-27)23(29)18-6-4-3-5-7-18/h3-8,19-22H,9-16H2,1-2H3/t19-,20?,21+,22-,25-,26+/m0/s1
• InChIKey: NSLRPAXRVGEKKC-FXQUPEGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,6S,10S,11R)-7-[(4-benzoylpiperazin-1-yl)methyl]-3,12-dimethyl-2,9-dioxatetracyclo[9.3.0.0^1,^3.0^6,^1^0]tetradec-12-en-8-one
• IUPAC Traditional name: (1R,3S,6S,10S,11R)-7-[(4-benzoylpiperazin-1-yl)methyl]-3,12-dimethyl-2,9-dioxatetracyclo[9.3.0.0^1,^3.0^6,^1^0]tetradec-12-en-8-one

Database IDs

• PubChem SID: 164241042
• PubChem CID: 16396190

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6275993
• LogD (pH = 7.4): 2.15011
• Log P: 2.3861835
• Molar Refractivity: 121.4806 cm^3
• Polarizability: 47.254715 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds