(1S,4S,5R,8R,10S,13S,14R,17S,18R,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one

• ChemBase ID: 303982
• Molecular Formular: C30H46O3
• Molecular Mass: 454.68444
• Monoisotopic Mass: 454.34469533
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@]3(C=C1)[C@H]1[C@](CC2)(C(=O)O3)CC[C@H]([C@@H]1C)C)C)C)C)(C)C)O
• Canonical SMILES: C[C@@H]1CC[C@@]23[C@@H]([C@H]1C)[C@]1(C=C[C@H]4[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O)OC3=O
• InChI: InChI=1S/C30H46O3/c1-18-8-14-29-17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,33-24(29)32)23(29)19(18)2/h10,15,18-23,31H,8-9,11-14,16-17H2,1-7H3/t18-,19+,20+,21-,22+,23-,26+,27-,28+,29+,30+/m1/s1
• InChIKey: UVBLDLGZDSGCSN-RUOWOPRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,5R,8R,10S,13S,14R,17S,18R,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.0^1,^1^8.0^4,^1^7.0^5,^1^4.0^8,^1^3]tetracos-15-en-23-one
• IUPAC Traditional name: (1S,4S,5R,8R,10S,13S,14R,17S,18R,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.0^1,^1^8.0^4,^1^7.0^5,^1^4.0^8,^1^3]tetracos-15-en-23-one
• Synonyms: 3β-Hydroxyurs-11-en-28,13-olide; 11,12-Dehydroursolic acid lactone

Database IDs

• CAS Number: 35959-05-8

CALCULATED PROPERTIES

• Acid pKa: 19.48942
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.3644958
• LogD (pH = 7.4): 6.3644958
• Log P: 6.3644958
• Molar Refractivity: 131.7695 cm^3
• Polarizability: 52.756577 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0