(6Z,9S,13R)-6-(5-acetamido-4-iodopentan-2-ylidene)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl acetate

• ChemBase ID: 180841
• Molecular Formular: C31H46INO4
• Molecular Mass: 623.60571
• Monoisotopic Mass: 623.24715696
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(OC(=O)C)CC4)C)CC2)CC2O/C(=C(\CC(CNC(=O)C)I)/C)/C(C12)C)C
• Canonical SMILES: IC(C/C(=C/1\OC2C(C1C)[C@@]1(C(C2)C2CC=C3[C@](C2CC1)(C)CCC(C3)OC(=O)C)C)/C)CNC(=O)C
• InChI: InChI=1S/C31H46INO4/c1-17(13-22(32)16-33-19(3)34)29-18(2)28-27(37-29)15-26-24-8-7-21-14-23(36-20(4)35)9-11-30(21,5)25(24)10-12-31(26,28)6/h7,18,22-28H,8-16H2,1-6H3,(H,33,34)/b29-17-/t18?,22?,23?,24?,25?,26?,27?,28?,30-,31-/m0/s1
• InChIKey: KGBSGBJFEOXATN-DKEJJYDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6Z,9S,13R)-6-(5-acetamido-4-iodopentan-2-ylidene)-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: (6Z,9S,13R)-6-(5-acetamido-4-iodopentan-2-ylidene)-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: 164236751
• PubChem CID: 16395063

CALCULATED PROPERTIES

• Acid pKa: 14.917531
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7112894
• LogD (pH = 7.4): 4.71129
• Log P: 4.71129
• Molar Refractivity: 156.4706 cm^3
• Polarizability: 61.21857 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds