(9S,13R)-6-(1-acetyl-4-methylpyrrolidin-2-yl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl acetate

• ChemBase ID: 184230
• Molecular Formular: C31H45NO4
• Molecular Mass: 495.6933
• Monoisotopic Mass: 495.33485893
• SMILES: C1(=C(C2[C@@]3(C(C4C([C@@]5(C(=CC4)CC(OC(=O)C)CC5)C)CC3)CC2O1)C)C)C1N(C(=O)C)CC(C1)C
• Canonical SMILES: CC1CC(N(C1)C(=O)C)C1=C(C)C2C(O1)CC1[C@]2(C)CCC2C1CC=C1[C@]2(C)CCC(C1)OC(=O)C
• InChI: InChI=1S/C31H45NO4/c1-17-13-26(32(16-17)19(3)33)29-18(2)28-27(36-29)15-25-23-8-7-21-14-22(35-20(4)34)9-11-30(21,5)24(23)10-12-31(25,28)6/h7,17,22-28H,8-16H2,1-6H3/t17?,22?,23?,24?,25?,26?,27?,28?,30-,31-/m0/s1
• InChIKey: SUEGNJCEKLWPFO-HYQVURTNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240140
• PubChem CID: 16395921

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6649086
• LogD (pH = 7.4): 3.6649096
• Log P: 3.6649096
• Molar Refractivity: 141.6966 cm^3
• Polarizability: 55.63316 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds