N-[(10S)-14-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

• ChemBase ID: 212929
• Molecular Formular: C33H37N3O7
• Molecular Mass: 587.66278
• Monoisotopic Mass: 587.26315054
• SMILES: c12c(cc(=O)c(cc2)N2CCN(Cc3cc4c(OCO4)cc3)CC2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1cc2CC[C@@H](c3c(c2c(c1OC)OC)ccc(c(=O)c3)N1CCN(CC1)Cc1ccc2c(c1)OCO2)NC(=O)C
• InChI: InChI=1S/C33H37N3O7/c1-20(37)34-25-8-6-22-16-30(39-2)32(40-3)33(41-4)31(22)23-7-9-26(27(38)17-24(23)25)36-13-11-35(12-14-36)18-21-5-10-28-29(15-21)43-19-42-28/h5,7,9-10,15-17,25H,6,8,11-14,18-19H2,1-4H3,(H,34,37)/t25-/m0/s1
• InChIKey: RXAQJUUQTSZYFU-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide
• IUPAC Traditional name: N-[(10S)-14-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

Database IDs

• PubChem SID: 164268839
• PubChem CID: 16404752

CALCULATED PROPERTIES

• Acid pKa: 15.162703
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 1.6400079
• LogD (pH = 7.4): 2.6654925
• Log P: 2.7224348
• Molar Refractivity: 164.7808 cm^3
• Polarizability: 62.365784 Å^3
• Polar Surface Area: 98.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds