(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-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetate

• ChemBase ID: 187137
• Molecular Formular: C42H54O5
• Molecular Mass: 638.87516
• Monoisotopic Mass: 638.39712483
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](OC(=O)COc3cc5oc(=O)c6c(c5cc3)cccc6)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)c1c2cccc1)C)C
• InChI: InChI=1S/C42H54O5/c1-26(2)9-8-10-27(3)35-17-18-36-34-15-13-28-23-30(19-21-41(28,4)37(34)20-22-42(35,36)5)46-39(43)25-45-29-14-16-32-31-11-6-7-12-33(31)40(44)47-38(32)24-29/h6-7,11-14,16,24,26-27,30,34-37H,8-10,15,17-23,25H2,1-5H3/t27-,30+,34+,35-,36+,37+,41+,42-/m1/s1
• InChIKey: OIFDUXHQKJARTG-HSCMKLLHSA-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-({6-oxo-6H-benzo[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-({6-oxobenzo[c]chromen-3-yl}oxy)acetate

Database IDs

• PubChem SID: 164243047
• PubChem CID: 16396744

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 10.023
• LogD (pH = 7.4): 10.023
• Log P: 10.023
• Molar Refractivity: 186.6112 cm^3
• Polarizability: 74.83302 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