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

• ChemBase ID: 184878
• Molecular Formular: C31H45NO5
• Molecular Mass: 511.6927
• Monoisotopic Mass: 511.32977355
• SMILES: C12=C(C(=O)C(C1(CC1[C@@]2(CCC2[C@@]3(C(=CCC12)CC(OC(=O)C)CC3)C)C)O)CC(CNC(=O)C)C)C
• Canonical SMILES: CC(CC1C(=O)C(=C2C1(O)CC1[C@]2(C)CCC2C1CC=C1[C@]2(C)CCC(C1)OC(=O)C)C)CNC(=O)C
• InChI: InChI=1S/C31H45NO5/c1-17(16-32-19(3)33)13-25-27(35)18(2)28-30(6)12-10-24-23(26(30)15-31(25,28)36)8-7-21-14-22(37-20(4)34)9-11-29(21,24)5/h7,17,22-26,36H,8-16H2,1-6H3,(H,32,33)/t17?,22?,23?,24?,25?,26?,29-,30-,31?/m0/s1
• InChIKey: NDJRZSBYTALTDY-NXTKXVPPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240788
• PubChem CID: 16396111

CALCULATED PROPERTIES

• Acid pKa: 13.724552
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.264483
• LogD (pH = 7.4): 3.2644832
• Log P: 3.2644835
• Molar Refractivity: 143.4906 cm^3
• Polarizability: 56.367023 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds