(1S,4R,5R,6R,12S,13S,14S,18S,21R)-8-methoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-14,18-diol

• ChemBase ID: 182051
• Molecular Formular: C27H44O4
• Molecular Mass: 432.63586
• Monoisotopic Mass: 432.32395989
• SMILES: [C@]123[C@@]4(C2)[C@H]([C@]2([C@@]([C@@H]5C(C2)OC(C[C@H]5C)OC)(CC4)C)C)[C@H](CC1C([C@H](CC3)O)(C)C)O
• Canonical SMILES: COC1C[C@@H](C)[C@H]2C(O1)C[C@@]1([C@]2(C)CC[C@@]23[C@H]1[C@@H](O)CC1[C@]3(C2)CC[C@@H](C1(C)C)O)C
• InChI: InChI=1S/C27H44O4/c1-15-11-20(30-6)31-17-13-25(5)22-16(28)12-18-23(2,3)19(29)7-8-26(18)14-27(22,26)10-9-24(25,4)21(15)17/h15-22,28-29H,7-14H2,1-6H3/t15-,16+,17?,18?,19+,20?,21+,22+,24-,25+,26-,27+/m1/s1
• InChIKey: RNNKNCIBOJGMFI-OYUAABGBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R,5R,6R,12S,13S,14S,18S,21R)-8-methoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0^1,^2^1.0^4,^1^2.0^5,^1^0.0^1^6,^2^1]docosane-14,18-diol
• IUPAC Traditional name: (1S,4R,5R,6R,12S,13S,14S,18S,21R)-8-methoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0^1,^2^1.0^4,^1^2.0^5,^1^0.0^1^6,^2^1]docosane-14,18-diol

Database IDs

• PubChem SID: 164237961
• PubChem CID: 16395346

CALCULATED PROPERTIES

• Acid pKa: 19.489351
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4902132
• LogD (pH = 7.4): 3.4902132
• Log P: 3.4902132
• Molar Refractivity: 120.3267 cm^3
• Polarizability: 48.707554 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds