(2R,4R,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-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: 181557
• Molecular Formular: C27H44O7
• Molecular Mass: 480.63406
• Monoisotopic Mass: 480.30870375
• SMILES: C12=CC(=O)[C@H]3[C@@](C2CC[C@]2([C@]1(CC[C@@H]2[C@]([C@@H](CCC(O)(C)C)O)(O)C)O)C)(C[C@H]([C@@H](C3)O)O)C
• Canonical SMILES: O[C@@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1C2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@@H](CCC(O)(C)C)O)(O)C)C
• InChI: InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15?,17-,19+,20+,21-,22+,24+,25+,26+,27+/m0/s1
• InChIKey: NKDFYOWSKOHCCO-VWEFCCBJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4R,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-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,4R,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-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: 164237467
• PubChem CID: 16395231

CALCULATED PROPERTIES

• Acid pKa: 13.25748
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): 0.6098622
• LogD (pH = 7.4): 0.6098616
• Log P: 0.6098622
• Molar Refractivity: 128.8758 cm^3
• Polarizability: 51.132343 Å^3
• Polar Surface Area: 138.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds