(1S,9S)-11-[(3aR,8aR,9aR)-8a-methyl-2-oxo-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-3-ylmethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 186907
• Molecular Formular: C26H34N2O4
• Molecular Mass: 438.55916
• Monoisotopic Mass: 438.25185758
• SMILES: n12c([C@@H]3CN(CC4C(=O)O[C@H]5[C@@H]4CC4C6(OC6)CCC[C@@]4(C5)C)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1C[C@@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C26H34N2O4/c1-25-6-3-7-26(15-31-26)22(25)9-18-19(24(30)32-21(18)10-25)14-27-11-16-8-17(13-27)20-4-2-5-23(29)28(20)12-16/h2,4-5,16-19,21-22H,3,6-15H2,1H3/t16-,17-,18+,19?,21+,22?,25+,26?/m0/s1
• InChIKey: OPYGUEHXILVUGD-VKHYQIFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-[(3aR,8aR,9aR)-8a-methyl-2-oxo-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-3-ylmethyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-[(3aR,8aR,9aR)-8a-methyl-2-oxo-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-3-ylmethyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164242817
• PubChem CID: 16396688

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.534699
• LogD (pH = 7.4): 0.01942505
• Log P: 1.704553
• Molar Refractivity: 122.0686 cm^3
• Polarizability: 47.23542 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds