(2R,7S,10S,15S)-14-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-4-en-8-one

• ChemBase ID: 202831
• Molecular Formular: C28H46O3
• Molecular Mass: 430.66304
• Monoisotopic Mass: 430.34469533
• SMILES: [C@@]12(C([C@H]3C([C@@]4([C@@H](C(=O)C3)CC=CC4)C)CC2)CCC1[C@@H]([C@H]([C@@H]([C@@H](C(C)C)C)O)O)C)C
• Canonical SMILES: C[C@@H]([C@H]([C@@H]([C@H](C1CCC2[C@]1(C)CCC1[C@H]2CC(=O)[C@@H]2[C@]1(C)CC=CC2)C)O)O)C(C)C
• InChI: InChI=1S/C28H46O3/c1-16(2)17(3)25(30)26(31)18(4)20-10-11-21-19-15-24(29)23-9-7-8-13-27(23,5)22(19)12-14-28(20,21)6/h7-8,16-23,25-26,30-31H,9-15H2,1-6H3/t17-,18+,19+,20?,21?,22?,23-,25-,26-,27-,28-/m1/s1
• InChIKey: MJVCJGGOYKSADY-RJPOCICJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,7S,10S,15S)-14-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-4-en-8-one
• IUPAC Traditional name: (2R,7S,10S,15S)-14-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-4-en-8-one

Database IDs

• PubChem SID: 164258741
• PubChem CID: 42648595

CALCULATED PROPERTIES

• Acid pKa: 13.655675
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.6013193
• LogD (pH = 7.4): 5.601319
• Log P: 5.6013193
• Molar Refractivity: 127.3065 cm^3
• Polarizability: 50.46021 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds