(1S,4R,7S,8R,9S,13R,16S)-6-[(3R)-4-acetamido-3-methylbutyl]-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl acetate

• ChemBase ID: 205126
• Molecular Formular: C31H49NO5
• Molecular Mass: 515.72446
• Monoisotopic Mass: 515.36107367
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@@H](OC(=O)C)CC4)C)CC2)C[C@@H]2[C@@H]1[C@@H](C(O2)(CC[C@H](CNC(=O)C)C)O)C)C
• Canonical SMILES: C[C@H](CCC1(O)O[C@H]2[C@H]([C@@H]1C)[C@@]1(C(C2)[C@@H]2CC=C3[C@](C2CC1)(C)CC[C@@H](C3)OC(=O)C)C)CNC(=O)C
• InChI: InChI=1S/C31H49NO5/c1-18(17-32-20(3)33)9-14-31(35)19(2)28-27(37-31)16-26-24-8-7-22-15-23(36-21(4)34)10-12-29(22,5)25(24)11-13-30(26,28)6/h7,18-19,23-28,35H,8-17H2,1-6H3,(H,32,33)/t18-,19+,23+,24-,25?,26?,27-,28+,29+,30+,31?/m1/s1
• InChIKey: VNMXCTJDIFCQPS-JXLSMCADSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261036
• PubChem CID: 16401301

CALCULATED PROPERTIES

• Acid pKa: 11.84242
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9186912
• LogD (pH = 7.4): 3.9186764
• Log P: 3.918692
• Molar Refractivity: 144.0288 cm^3
• Polarizability: 57.227467 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds