2-chloro-1-{[(2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]sulfanyl}-3-methylbutan-1-one

• ChemBase ID: 183561
• Molecular Formular: C32H53ClOS
• Molecular Mass: 521.28062
• Monoisotopic Mass: 520.350565
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@@H](SC(=O)C(Cl)C(C)C)CC2)C
• Canonical SMILES: CCCCCCCCC1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)SC(=O)C(C(C)C)Cl
• InChI: InChI=1S/C32H53ClOS/c1-6-7-8-9-10-11-12-23-14-16-27-26-15-13-24-21-25(35-30(34)29(33)22(2)3)17-19-32(24,5)28(26)18-20-31(23,27)4/h13,22-23,25-29H,6-12,14-21H2,1-5H3/t23?,25-,26?,27?,28?,29?,31+,32-/m0/s1
• InChIKey: YHFMMZUOMCRTSB-AJKRUXMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{[(2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]sulfanyl}-3-methylbutan-1-one
• IUPAC Traditional name: 2-chloro-1-{[(2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]sulfanyl}-3-methylbutan-1-one

Database IDs

• PubChem SID: 164239471
• PubChem CID: 16395736

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.40979
• LogD (pH = 7.4): 10.40979
• Log P: 10.40979
• Molar Refractivity: 154.5096 cm^3
• Polarizability: 61.528614 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds