(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl pyridine-3-carboxylate

• ChemBase ID: 210506
• Molecular Formular: C33H49NO2
• Molecular Mass: 491.74766
• Monoisotopic Mass: 491.37632981
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](OC(=O)c3cnccc3)CC4)C)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)c1cccnc1)C)C
• InChI: InChI=1S/C33H49NO2/c1-22(2)8-6-9-23(3)28-13-14-29-27-12-11-25-20-26(36-31(35)24-10-7-19-34-21-24)15-17-32(25,4)30(27)16-18-33(28,29)5/h7,10-11,19,21-23,26-30H,6,8-9,12-18,20H2,1-5H3/t23-,26+,27+,28-,29+,30+,32+,33-/m1/s1
• InChIKey: QNCSSTYPDRITJP-ZWWVIQJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl pyridine-3-carboxylate
• IUPAC Traditional name: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl pyridine-3-carboxylate

Database IDs

• PubChem SID: 164266416
• PubChem CID: 13276921

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.388378
• LogD (pH = 7.4): 8.39049
• Log P: 8.390516
• Molar Refractivity: 148.2816 cm^3
• Polarizability: 58.61026 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds