(2S,3S,13R,14S)-3-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5(10),6,8,11-tetraen-15-one

• ChemBase ID: 186104
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: N12[C@@H]([C@@H]3[C@@H]([C@H]1C(=O)C(C)(C)C)C1OC(C3=O)OC1)C=Cc1c2cccc1
• Canonical SMILES: O=C1C2OCC(O2)[C@H]2[C@H]1[C@H]1C=Cc3c(N1[C@@H]2C(=O)C(C)(C)C)cccc3
• InChI: InChI=1S/C21H23NO4/c1-21(2,3)19(24)17-16-14-10-25-20(26-14)18(23)15(16)13-9-8-11-6-4-5-7-12(11)22(13)17/h4-9,13-17,20H,10H2,1-3H3/t13-,14?,15-,16+,17+,20?/m1/s1
• InChIKey: BHNLYGBJMNKDTM-SNNBACGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,13R,14S)-3-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.0^2,^1^4.0^4,^1^3.0^5,^1^0]nonadeca-5(10),6,8,11-tetraen-15-one
• IUPAC Traditional name: (2S,3S,13R,14S)-3-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.0^2,^1^4.0^4,^1^3.0^5,^1^0]nonadeca-5(10),6,8,11-tetraen-15-one

Database IDs

• PubChem SID: 164242014
• PubChem CID: 6618608

CALCULATED PROPERTIES

• Acid pKa: 14.286116
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9923117
• LogD (pH = 7.4): 3.9923115
• Log P: 3.9923117
• Molar Refractivity: 97.4358 cm^3
• Polarizability: 37.54678 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds