(2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 4-nitrobenzoate

• ChemBase ID: 224133
• Molecular Formular: C34H49NO4
• Molecular Mass: 535.75716
• Monoisotopic Mass: 535.36615905
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)CC4)C)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)c1ccc(cc1)[N+](=O)[O-])C)C
• InChI: InChI=1S/C34H49NO4/c1-22(2)7-6-8-23(3)29-15-16-30-28-14-11-25-21-27(17-19-33(25,4)31(28)18-20-34(29,30)5)39-32(36)24-9-12-26(13-10-24)35(37)38/h9-13,22-23,27-31H,6-8,14-21H2,1-5H3/t23-,27+,28?,29-,30?,31?,33+,34-/m1/s1
• InChIKey: MCSXGHLTXBACQB-BVIYPXPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,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 4-nitrobenzoate
• IUPAC Traditional name: (2R,5S,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 4-nitrobenzoate

Database IDs

• PubChem SID: 164280043
• PubChem CID: 51052119

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 9.548173
• LogD (pH = 7.4): 9.548173
• Log P: 9.548173
• Molar Refractivity: 157.7632 cm^3
• Polarizability: 61.331593 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds