(1S,9S)-11-{[(4R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 187150
• Molecular Formular: C26H34N2O4
• Molecular Mass: 438.55916
• Monoisotopic Mass: 438.25185758
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C2)C1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1C[C@@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C26H34N2O4/c1-15-5-4-8-25(2)10-20-22(23-26(15,25)32-23)18(24(30)31-20)14-27-11-16-9-17(13-27)19-6-3-7-21(29)28(19)12-16/h3,6-7,15-18,20,22-23H,4-5,8-14H2,1-2H3/t15-,16-,17-,18?,20+,22+,23?,25+,26?/m0/s1
• InChIKey: GGXUQTMSZWUDNK-SNMHMMPESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-{[(4R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-5-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-{[(4R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-5-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164243060
• PubChem CID: 16396749

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2439106
• LogD (pH = 7.4): 0.35411972
• Log P: 1.9519774
• Molar Refractivity: 121.5566 cm^3
• Polarizability: 47.23542 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds