(2R,5S,7R,11S,15R)-5,11-dihydroxy-2,15-dimethyl-14-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-9-en-8-one

• ChemBase ID: 216577
• Molecular Formular: C27H44O6
• Molecular Mass: 464.63466
• Monoisotopic Mass: 464.31378913
• SMILES: C12=CC(=O)[C@H]3[C@@](C2CC[C@]2([C@]1(CCC2C([C@@H](CCC(O)(C)C)O)(O)C)O)C)(CC[C@@H](C3)O)C
• Canonical SMILES: O[C@H]1CC[C@]2([C@@H](C1)C(=O)C=C1C2CC[C@]2([C@@]1(O)CCC2C([C@@H](CCC(O)(C)C)O)(O)C)C)C
• InChI: InChI=1S/C27H44O6/c1-23(2,31)10-9-22(30)26(5,32)21-8-13-27(33)18-15-20(29)19-14-16(28)6-11-24(19,3)17(18)7-12-25(21,27)4/h15-17,19,21-22,28,30-33H,6-14H2,1-5H3/t16-,17?,19-,21?,22+,24+,25+,26+,27+/m0/s1
• InChIKey: JNTQSSGVHLUIBL-WJVNIYTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,7R,11S,15R)-5,11-dihydroxy-2,15-dimethyl-14-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-8-one
• IUPAC Traditional name: (2R,5S,7R,11S,15R)-5,11-dihydroxy-2,15-dimethyl-14-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-8-one

Database IDs

• PubChem SID: 164272487
• PubChem CID: 9956106

CALCULATED PROPERTIES

• Acid pKa: 13.368387
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 1.6847658
• LogD (pH = 7.4): 1.6847653
• Log P: 1.6847658
• Molar Refractivity: 127.5143 cm^3
• Polarizability: 50.48899 Å^3
• Polar Surface Area: 118.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds