(3aR,4aR,8aR,9aR)-3-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl]-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 202443
• Molecular Formular: C30H44N2O3
• Molecular Mass: 480.68196
• Monoisotopic Mass: 480.33519328
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@H]1C3(OC3)CCC[C@@]1(C2)C)CN1[C@@H]2C(=C[C@@H]3[C@@H]4N(C[C@@H]2C3)CCCC4)CCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCCC3=C[C@H]4C[C@H]([C@H]13)CN1CCCC[C@H]41)C[C@@H]1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C30H44N2O3/c1-29-8-5-9-30(18-34-30)26(29)14-22-23(28(33)35-25(22)15-29)17-32-11-4-6-19-12-20-13-21(27(19)32)16-31-10-3-2-7-24(20)31/h12,20-27H,2-11,13-18H2,1H3/t20-,21-,22+,23?,24+,25+,26+,27+,29+,30?/m0/s1
• InChIKey: FUBSUTQBTFQBSL-AXMVZIHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4aR,8aR,9aR)-3-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-en-3-ylmethyl]-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC Traditional name: (3aR,4aR,8aR,9aR)-3-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-en-3-ylmethyl]-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

Database IDs

• PubChem SID: 164258353
• PubChem CID: 16400158

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9737567
• LogD (pH = 7.4): 0.76023275
• Log P: 3.6347835
• Molar Refractivity: 136.9414 cm^3
• Polarizability: 54.42088 Å^3
• Polar Surface Area: 45.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds