(1S,2R,5S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 2-chloroacetate

• ChemBase ID: 185855
• Molecular Formular: C29H47ClO2
• Molecular Mass: 463.13528
• Monoisotopic Mass: 462.32645842
• SMILES: [C@@]12([C@H](C3[C@@H]([C@@]4(C(=CC3)C[C@@H](OC(=O)CCl)CC4)C)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C
• Canonical SMILES: ClCC(=O)O[C@H]1CC[C@]2(C(=CCC3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C29H47ClO2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(32-27(31)18-30)13-15-28(21,4)26(23)14-16-29(24,25)5/h9,19-20,22-26H,6-8,10-18H2,1-5H3/t20-,22+,23?,24-,25+,26+,28+,29-/m1/s1
• InChIKey: XUXXPLDKUZSGKH-XJVGCGQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,11S,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 2-chloroacetate
• IUPAC Traditional name: (1S,2R,5S,11S,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 2-chloroacetate

Database IDs

• PubChem SID: 164241765
• PubChem CID: 16396396

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.091358
• LogD (pH = 7.4): 8.091358
• Log P: 8.091358
• Molar Refractivity: 134.5212 cm^3
• Polarizability: 53.570515 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds