(9S,13R)-5-(3-acetamido-2-methylpropyl)-7,9,13-trimethyl-6-oxopentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl acetate

• ChemBase ID: 184792
• Molecular Formular: C31H45NO4
• Molecular Mass: 495.6933
• Monoisotopic Mass: 495.33485893
• SMILES: C12=C(C(=O)C(C1[C@@]1(C(C3C([C@@]4(C(=CC3)CC(OC(=O)C)CC4)C)CC1)C2)C)C)CC(CNC(=O)C)C
• Canonical SMILES: CC(=O)NCC(CC1=C2CC3[C@](C2C(C1=O)C)(C)CCC1C3CC=C2[C@]1(C)CCC(C2)OC(=O)C)C
• InChI: InChI=1S/C31H45NO4/c1-17(16-32-19(3)33)13-25-24-15-27-23-8-7-21-14-22(36-20(4)34)9-11-30(21,5)26(23)10-12-31(27,6)28(24)18(2)29(25)35/h7,17-18,22-23,26-28H,8-16H2,1-6H3,(H,32,33)/t17?,18?,22?,23?,26?,27?,28?,30-,31-/m0/s1
• InChIKey: KESBUZBXJMXUNA-HQUCZQIBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240702
• PubChem CID: 16396084

CALCULATED PROPERTIES

• Acid pKa: 16.016886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.267875
• LogD (pH = 7.4): 4.2678757
• Log P: 4.2678757
• Molar Refractivity: 142.1165 cm^3
• Polarizability: 55.742157 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds