3-chlorophenyl (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 carbonate

• ChemBase ID: 224103
• Molecular Formular: C34H49ClO3
• Molecular Mass: 541.20406
• Monoisotopic Mass: 540.33702311
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@@H](OC(=O)Oc3cc(Cl)ccc3)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)Oc1cccc(c1)Cl)C)C
• InChI: InChI=1S/C34H49ClO3/c1-22(2)8-6-9-23(3)29-14-15-30-28-13-12-24-20-27(38-32(36)37-26-11-7-10-25(35)21-26)16-18-33(24,4)31(28)17-19-34(29,30)5/h7,10-12,21-23,27-31H,6,8-9,13-20H2,1-5H3/t23-,27+,28?,29-,30?,31?,33+,34-/m1/s1
• InChIKey: BWDHJMMHZUYTAB-BVIYPXPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chlorophenyl (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 carbonate
• IUPAC Traditional name: 3-chlorophenyl (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 carbonate

Database IDs

• PubChem SID: 164280013
• PubChem CID: 51052092

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.435308
• LogD (pH = 7.4): 10.435308
• Log P: 10.435308
• Molar Refractivity: 155.974 cm^3
• Polarizability: 62.041496 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds