(1S,2R,5S,10S,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-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetate

• ChemBase ID: 187067
• Molecular Formular: C43H60O5
• Molecular Mass: 656.9335
• Monoisotopic Mass: 656.44407502
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)O[C@@H]1CC2=CC[C@H]4[C@H]5[C@@]([C@H](CC5)[C@@H](CCCC(C)C)C)(CC[C@@H]4[C@]2(CC1)C)C)CCCC3
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)COc1ccc2c(c1C)oc(=O)c1c2CCCC1)C)C
• InChI: InChI=1S/C43H60O5/c1-26(2)10-9-11-27(3)35-17-18-36-34-15-14-29-24-30(20-22-42(29,5)37(34)21-23-43(35,36)6)47-39(44)25-46-38-19-16-32-31-12-7-8-13-33(31)41(45)48-40(32)28(38)4/h14,16,19,26-27,30,34-37H,7-13,15,17-18,20-25H2,1-6H3/t27-,30+,34+,35-,36+,37+,42+,43-/m1/s1
• InChIKey: CGDPLLODVFIMRR-FVQSQUBJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10S,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-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetate
• IUPAC Traditional name: (1S,2R,5S,10S,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-({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetate

Database IDs

• PubChem SID: 164242977
• PubChem CID: 16396728

CALCULATED PROPERTIES

• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 10.51481
• LogD (pH = 7.4): 10.51481
• Log P: 10.51481
• Molar Refractivity: 192.3008 cm^3
• Polarizability: 75.802345 Å^3
• Polar Surface Area: 61.83 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds