(1S,4R,5R,6R,11S,13S,14S,16S,19S,22R)-9-ethoxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-16,19-diol

• ChemBase ID: 195595
• Molecular Formular: C29H48O4
• Molecular Mass: 460.68902
• Monoisotopic Mass: 460.35526002
• SMILES: [C@@]123[C@]4(C2)C(C([C@H](CC4)O)(C)C)[C@H](C[C@H]1[C@]1([C@@]([C@@H]2[C@H](C1)OC(CC[C@H]2C)OCC)(CC3)C)C)O
• Canonical SMILES: CCOC1CC[C@H]([C@H]2[C@@H](O1)C[C@@]1([C@]2(C)CC[C@@]23[C@H]1C[C@H](O)C1[C@]3(C2)CC[C@@H](C1(C)C)O)C)C
• InChI: InChI=1S/C29H48O4/c1-7-32-22-9-8-17(2)23-19(33-22)15-27(6)20-14-18(30)24-25(3,4)21(31)10-11-29(24)16-28(20,29)13-12-26(23,27)5/h17-24,30-31H,7-16H2,1-6H3/t17-,18+,19+,20+,21+,22?,23+,24?,26-,27+,28+,29-/m1/s1
• InChIKey: CXDRAOHCWVJIJV-ZCSPRXNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R,5R,6R,11S,13S,14S,16S,19S,22R)-9-ethoxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.0^1,^2^2.0^4,^1^3.0^5,^1^1.0^1^7,^2^2]tricosane-16,19-diol
• IUPAC Traditional name: (1S,4R,5R,6R,11S,13S,14S,16S,19S,22R)-9-ethoxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.0^1,^2^2.0^4,^1^3.0^5,^1^1.0^1^7,^2^2]tricosane-16,19-diol

Database IDs

• PubChem SID: 164251505
• PubChem CID: 16398610

CALCULATED PROPERTIES

• Acid pKa: 14.491193
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.2915897
• LogD (pH = 7.4): 4.2915897
• Log P: 4.2915897
• Molar Refractivity: 129.6763 cm^3
• Polarizability: 52.38979 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds