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

• ChemBase ID: 182191
• Molecular Formular: C32H51NO5
• Molecular Mass: 529.75104
• Monoisotopic Mass: 529.37672374
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@H](OC(=O)C)CC4)C)CC2)CC2C1C(C(O2)(CCC(CNC(=O)C)C)OC)C)C
• Canonical SMILES: COC1(CCC(CNC(=O)C)C)OC2C(C1C)[C@@]1(C(C2)C2CC=C3[C@](C2CC1)(C)CC[C@H](C3)OC(=O)C)C
• InChI: InChI=1S/C32H51NO5/c1-19(18-33-21(3)34)10-15-32(36-7)20(2)29-28(38-32)17-27-25-9-8-23-16-24(37-22(4)35)11-13-30(23,5)26(25)12-14-31(27,29)6/h8,19-20,24-29H,9-18H2,1-7H3,(H,33,34)/t19?,20?,24-,25?,26?,27?,28?,29?,30+,31+,32?/m1/s1
• InChIKey: FTAZSEIQLQVOPL-PCMHMXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S,13R,16R)-6-(4-acetamido-3-methylbutyl)-6-methoxy-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: (9S,13R,16R)-6-(4-acetamido-3-methylbutyl)-6-methoxy-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: 164238101
• PubChem CID: 10311682

CALCULATED PROPERTIES

• Acid pKa: 15.970329
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.561818
• LogD (pH = 7.4): 4.5618186
• Log P: 4.5618186
• Molar Refractivity: 148.78 cm^3
• Polarizability: 59.13973 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds