(2'S)-2',5,14'-trimethyl-12'-oxaspiro[oxane-2,13'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-8'-en-5'-yl 4-nitrobenzoate

• ChemBase ID: 201310
• Molecular Formular: C30H39NO6
• Molecular Mass: 509.63376
• Monoisotopic Mass: 509.27773797
• SMILES: C12(OC3C4C([C@@]5(C(C=C4)CC(OC(=O)c4ccc([N+](=O)[O-])cc4)CC5)C)CCC3C1C)OCC(CC2)C
• Canonical SMILES: CC1CCC2(OC1)OC1C(C2C)CCC2C1C=CC1[C@]2(C)CCC(C1)OC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C30H39NO6/c1-18-12-15-30(35-17-18)19(2)24-10-11-26-25(27(24)37-30)9-6-21-16-23(13-14-29(21,26)3)36-28(32)20-4-7-22(8-5-20)31(33)34/h4-9,18-19,21,23-27H,10-17H2,1-3H3/t18?,19?,21?,23?,24?,25?,26?,27?,29-,30?/m0/s1
• InChIKey: ULNDHEVVJSRKCY-DYFCBMMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'S)-2',5,14'-trimethyl-12'-oxaspiro[oxane-2,13'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-8'-en-5'-yl 4-nitrobenzoate
• IUPAC Traditional name: (2'S)-2',5,14'-trimethyl-12'-oxaspiro[oxane-2,13'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-8'-en-5'-yl 4-nitrobenzoate

Database IDs

• PubChem SID: 164257220
• PubChem CID: 16399827

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.629273
• LogD (pH = 7.4): 6.629273
• Log P: 6.629273
• Molar Refractivity: 141.2311 cm^3
• Polarizability: 54.634956 Å^3
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds