(1S,4S,5R,10S,13S,17S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl acetate

• ChemBase ID: 303981
• Molecular Formular: C32H48O4
• Molecular Mass: 496.72112
• Monoisotopic Mass: 496.35526002
• SMILES: C1[C@@H](C(C2[C@](C1)(C1[C@@](CC2)([C@]2([C@]3(C=C1)C1[C@](CC2)(C(=O)O3)CC[C@H]([C@@H]1C)C)C)C)C)(C)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2C=C[C@]23[C@@]1(C)CC[C@@]1(C3[C@@H](C)[C@H](C)CC1)C(=O)O2)C)C
• InChI: InChI=1S/C32H48O4/c1-19-9-15-31-18-17-30(8)29(7)14-10-22-27(4,5)24(35-21(3)33)12-13-28(22,6)23(29)11-16-32(30,36-26(31)34)25(31)20(19)2/h11,16,19-20,22-25H,9-10,12-15,17-18H2,1-8H3/t19-,20+,22?,23?,24+,25?,28+,29-,30+,31+,32+/m1/s1
• InChIKey: NCXOPROPMCEOMN-CFQSSSJYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,5R,10S,13S,17S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.0^1,^1^8.0^4,^1^7.0^5,^1^4.0^8,^1^3]tetracos-15-en-10-yl acetate
• IUPAC Traditional name: (1S,4S,5R,10S,13S,17S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.0^1,^1^8.0^4,^1^7.0^5,^1^4.0^8,^1^3]tetracos-15-en-10-yl acetate
• Synonyms: 3-Acetoxy-11-ursen-28,13-olide

Database IDs

• CAS Number: 35959-08-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.805621
• LogD (pH = 7.4): 6.805621
• Log P: 6.805621
• Molar Refractivity: 140.921 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: Cryst.