(1S,2R,5S,10S,11R,14R)-2-methyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 4-aminobenzoate

• ChemBase ID: 209964
• Molecular Formular: C33H49NO2
• Molecular Mass: 491.74766
• Monoisotopic Mass: 491.37632981
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CCC1[C@H]3CC[C@@H]1[C@@H](CCCC(C)C)C)C[C@@H](OC(=O)c1ccc(N)cc1)CC2)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2C1CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)c1ccc(cc1)N)C)C
• InChI: InChI=1S/C33H49NO2/c1-21(2)6-5-7-22(3)27-14-15-29-28(27)16-17-31-30(29)13-10-24-20-26(18-19-33(24,31)4)36-32(35)23-8-11-25(34)12-9-23/h8-12,21-22,26-31H,5-7,13-20,34H2,1-4H3/t22-,26+,27-,28?,29-,30+,31+,33+/m1/s1
• InChIKey: INJDWBKZKNIFDN-JLIZFNAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10S,11R,14R)-2-methyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 4-aminobenzoate
• IUPAC Traditional name: (1S,2R,5S,10S,11R,14R)-2-methyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 4-aminobenzoate

Database IDs

• PubChem SID: 164265874
• PubChem CID: 16403049

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 8.4784355
• LogD (pH = 7.4): 8.479206
• Log P: 8.479216
• Molar Refractivity: 150.6638 cm^3
• Polarizability: 58.809826 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds