(3aR,5R,8aR,9aR)-8a-methyl-3-{[(1-{tricyclo[4.3.1.03,8]decan-7-yl}ethyl)amino]methyl}-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 187982
• Molecular Formular: C27H41NO3
• Molecular Mass: 427.61934
• Monoisotopic Mass: 427.30864418
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@]3(OC3)CCC[C@@]1(C2)C)CNC(C1C2C3CC(C2)CC1CC3)C
• Canonical SMILES: CC(C1C2CCC3C1CC(C2)C3)NCC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C27H41NO3/c1-15(24-18-5-4-17-8-16(9-18)10-19(17)24)28-13-21-20-11-23-26(2,12-22(20)31-25(21)29)6-3-7-27(23)14-30-27/h15-24,28H,3-14H2,1-2H3/t15?,16?,17?,18?,19?,20-,21?,22-,23?,24?,26-,27+/m1/s1
• InChIKey: UCGGMGKWGSQOAU-XJZGNVKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,8aR,9aR)-8a-methyl-3-{[(1-{tricyclo[4.3.1.0^3,^8]decan-7-yl}ethyl)amino]methyl}-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC Traditional name: (3aR,5R,8aR,9aR)-8a-methyl-3-{[(1-{tricyclo[4.3.1.0^3,^8]decan-7-yl}ethyl)amino]methyl}-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

Database IDs

• PubChem SID: 164243892
• PubChem CID: 16396932

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.92621696
• LogD (pH = 7.4): 1.3205054
• Log P: 4.159963
• Molar Refractivity: 119.2928 cm^3
• Polarizability: 48.33835 Å^3
• Polar Surface Area: 50.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds