(1R,4R,5R,13R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one

• ChemBase ID: 205302
• Molecular Formular: C30H48O2
• Molecular Mass: 440.70092
• Monoisotopic Mass: 440.36543078
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(C(=O)CC4)(C)C)CC3)C)CC[C@@H]1[C@H]1[C@H]3OC[C@]1(CC2)CCC3(C)C)C)C
• Canonical SMILES: O=C1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC[C@H]2[C@@]1(C)CC[C@@]13[C@@H]2[C@@H](OC1)C(C)(C)CC3)C)C
• InChI: InChI=1S/C30H48O2/c1-25(2)14-16-30-17-15-28(6)19(23(30)24(25)32-18-30)8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,28)7/h19-21,23-24H,8-18H2,1-7H3/t19-,20?,21?,23+,24-,27+,28-,29-,30-/m1/s1
• InChIKey: XGDVSJLOTVQNKY-QERIVODUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4R,5R,13R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0^1,^1^8.0^4,^1^7.0^5,^1^4.0^8,^1^3]tetracosan-10-one
• IUPAC Traditional name: (1R,4R,5R,13R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0^1,^1^8.0^4,^1^7.0^5,^1^4.0^8,^1^3]tetracosan-10-one

Database IDs

• PubChem SID: 164261212
• PubChem CID: 16401337

CALCULATED PROPERTIES

• Acid pKa: 19.96217
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.100323
• LogD (pH = 7.4): 7.100323
• Log P: 7.100323
• Molar Refractivity: 129.9381 cm^3
• Polarizability: 52.391262 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds