4-nitrophenyl {[(1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]sulfanyl}formate

• ChemBase ID: 209852
• Molecular Formular: C34H49NO4S
• Molecular Mass: 567.82216
• Monoisotopic Mass: 567.33823005
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CC[C@@H]1CCCCCCCC)C)C[C@@H](SC(=O)Oc1ccc([N+](=O)[O-])cc1)CC2)C
• Canonical SMILES: CCCCCCCC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)SC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C34H49NO4S/c1-4-5-6-7-8-9-10-24-12-18-30-29-17-11-25-23-28(19-21-34(25,3)31(29)20-22-33(24,30)2)40-32(36)39-27-15-13-26(14-16-27)35(37)38/h11,13-16,24,28-31H,4-10,12,17-23H2,1-3H3/t24-,28-,29-,30-,31-,33+,34-/m0/s1
• InChIKey: DFUXHMHWOWANRY-FUGQLMCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl {[(1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]sulfanyl}formate
• IUPAC Traditional name: 4-nitrophenyl {[(1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]sulfanyl}formate

Database IDs

• PubChem SID: 164265762
• PubChem CID: 16402990

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 10.633421
• LogD (pH = 7.4): 10.633421
• Log P: 10.633421
• Molar Refractivity: 164.9928 cm^3
• Polarizability: 64.45534 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds