(4R,7S,11R)-6-[(1Z)-1-[(acetyloxy)imino]ethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl benzoate

• ChemBase ID: 183200
• Molecular Formular: C30H37NO5
• Molecular Mass: 491.61848
• Monoisotopic Mass: 491.26717329
• SMILES: C12([C@@]3(C(C4C([C@@]5(C(=CC4)CC(OC(=O)c4ccccc4)CC5)C)CC3)C[C@H]2O1)C)/C(=N\OC(=O)C)/C
• Canonical SMILES: CC(=O)O/N=C(\C12O[C@@H]1CC1[C@]2(C)CCC2C1CC=C1[C@]2(C)CCC(C1)OC(=O)c1ccccc1)/C
• InChI: InChI=1S/C30H37NO5/c1-18(31-36-19(2)32)30-26(35-30)17-25-23-11-10-21-16-22(34-27(33)20-8-6-5-7-9-20)12-14-28(21,3)24(23)13-15-29(25,30)4/h5-10,22-26H,11-17H2,1-4H3/b31-18-/t22?,23?,24?,25?,26-,28+,29+,30?/m1/s1
• InChIKey: FVBBCEGWZXAGFB-KGIHIDFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,7S,11R)-6-[(1Z)-1-[(acetyloxy)imino]ethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-16-en-14-yl benzoate
• IUPAC Traditional name: (4R,7S,11R)-6-[(1Z)-1-[(acetyloxy)imino]ethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-16-en-14-yl benzoate

Database IDs

• PubChem SID: 164239110
• PubChem CID: 16395636

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.5683966
• LogD (pH = 7.4): 5.5684056
• Log P: 5.568406
• Molar Refractivity: 135.8033 cm^3
• Polarizability: 53.566414 Å^3
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds