(3S,6R,8S,11R,12S,15S,16R,19R,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-en-8-yl acetate

• ChemBase ID: 304721
• Molecular Formular: C32H52O3
• Molecular Mass: 484.75348
• Monoisotopic Mass: 484.39164552
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@](CC2)(C)CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CC[C@H](C3(C)C)O)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[C@H]2C(=CC[C@@H]3[C@]2(C)CC[C@H](C3(C)C)O)C1)C)C
• InChI: InChI=1S/C32H52O3/c1-20(33)35-27-15-18-32(8)24(29(27,4)5)13-16-30(6)19-21-9-11-23-28(2,3)26(34)14-17-31(23,7)22(21)10-12-25(30)32/h9,22-27,34H,10-19H2,1-8H3/t22-,23-,24-,25-,26+,27-,30-,31+,32-/m0/s1
• InChIKey: JTMRPEBSVBAWGS-UFEYJMCTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,6R,8S,11R,12S,15S,16R,19R,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0^3,^1^2.0^6,^1^1.0^1^6,^2^1]tricos-1(23)-en-8-yl acetate
• IUPAC Traditional name: (3S,6R,8S,11R,12S,15S,16R,19R,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0^3,^1^2.0^6,^1^1.0^1^6,^2^1]tricos-1(23)-en-8-yl acetate
• Synonyms: Phlegmanol C

Database IDs

• CAS Number: 1260-05-5

CALCULATED PROPERTIES

• Acid pKa: 19.554178
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.7579765
• LogD (pH = 7.4): 6.7579765
• Log P: 6.7579765
• Molar Refractivity: 142.7002 cm^3
• Polarizability: 57.177124 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder