(9S,13R)-7,9,13-trimethyl-5-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,18-trien-16-yl acetate

• ChemBase ID: 182460
• Molecular Formular: C23H31NO3
• Molecular Mass: 369.49714
• Monoisotopic Mass: 369.23039386
• SMILES: [C@]12(c3c(onc3C)CC1C1C([C@@]3(C(=CC1)CC(OC(=O)C)CC3)C)CC2)C
• Canonical SMILES: CC(=O)OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3Cc3c2c(C)no3)C)C1)C
• InChI: InChI=1S/C23H31NO3/c1-13-21-20(27-24-13)12-19-17-6-5-15-11-16(26-14(2)25)7-9-22(15,3)18(17)8-10-23(19,21)4/h5,16-19H,6-12H2,1-4H3/t16?,17?,18?,19?,22-,23-/m0/s1
• InChIKey: FLJCISDPSGXWGJ-ANUSRGAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S,13R)-7,9,13-trimethyl-5-oxa-6-azapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-4(8),6,18-trien-16-yl acetate
• IUPAC Traditional name: (9S,13R)-7,9,13-trimethyl-5-oxa-6-azapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-4(8),6,18-trien-16-yl acetate

Database IDs

• PubChem SID: 164238370
• PubChem CID: 16395455

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4881601
• LogD (pH = 7.4): 3.4882104
• Log P: 3.4882112
• Molar Refractivity: 105.1164 cm^3
• Polarizability: 40.51506 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds