(1S,2R,5S,6R,9R,11S,14R,15R,19S,21S)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl acetate

• ChemBase ID: 305618
• Molecular Formular: C32H48O4
• Molecular Mass: 496.72112
• Monoisotopic Mass: 496.35526002
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@](CC2)(C)[C@H]2C[C@@](C1)(C)C(=O)O2)C)C)C)(C)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@]2(C)C[C@H]1OC2=O)C)C)C
• InChI: InChI=1S/C32H48O4/c1-19(33)35-24-12-13-30(6)22(27(24,2)3)11-14-32(8)23(30)10-9-20-21-17-28(4)18-25(36-26(28)34)29(21,5)15-16-31(20,32)7/h9,21-25H,10-18H2,1-8H3/t21-,22-,23+,24-,25?,28-,29+,30-,31+,32+/m0/s1
• InChIKey: KCKCIDCRXAOGCM-XXHTZDTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,6R,9R,11S,14R,15R,19S,21S)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.0^2,^1^9.0^5,^1^8.0^6,^1^5.0^9,^1^4]tetracos-17-en-11-yl acetate
• IUPAC Traditional name: (1S,2R,5S,6R,9R,11S,14R,15R,19S,21S)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.0^2,^1^9.0^5,^1^8.0^6,^1^5.0^9,^1^4]tetracos-17-en-11-yl acetate
• Synonyms: Wilforlide A acetate

Database IDs

• CAS Number: 84104-80-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.469619
• LogD (pH = 7.4): 6.469619
• Log P: 6.469619
• Molar Refractivity: 140.7993 cm^3
• Polarizability: 56.580482 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder