(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-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetate

• ChemBase ID: 186944
• Molecular Formular: C40H56O5
• Molecular Mass: 616.86964
• Monoisotopic Mass: 616.41277489
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](OC(=O)COc3cc5oc(=O)c(c(c5cc3)C)C)CC4)C)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C
• 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(c1)oc(=O)c(c2C)C)C)C
• InChI: InChI=1S/C40H56O5/c1-24(2)9-8-10-25(3)33-15-16-34-32-13-11-28-21-30(17-19-39(28,6)35(32)18-20-40(33,34)7)44-37(41)23-43-29-12-14-31-26(4)27(5)38(42)45-36(31)22-29/h11-12,14,22,24-25,30,32-35H,8-10,13,15-21,23H2,1-7H3/t25-,30+,32+,33-,34+,35+,39+,40-/m1/s1
• InChIKey: VSHSRJVKIXIMNA-DWDPJWQBSA-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-[(3,4-dimethyl-2-oxo-2H-chromen-7-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-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]acetate

Database IDs

• PubChem SID: 164242854
• PubChem CID: 16396699

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 9.575977
• LogD (pH = 7.4): 9.575977
• Log P: 9.575977
• Molar Refractivity: 179.8598 cm^3
• Polarizability: 71.079796 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds