methyl (5S,9R)-14,17-dimethoxy-5,9-dimethyl-20-(propan-2-yl)pentacyclo[10.6.2.01,10.04,9.013,18]icosa-13(18),14,16,19-tetraene-5-carboxylate

• ChemBase ID: 191692
• Molecular Formular: C29H40O4
• Molecular Mass: 452.6255
• Monoisotopic Mass: 452.29265976
• SMILES: C123C([C@@]4(C([C@@](C(=O)OC)(CCC4)C)CC3)C)CC(C(=C2)C(C)C)c2c1c(ccc2OC)OC
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC13C2CC(C(=C1)C(C)C)c1c3c(OC)ccc1OC)C
• InChI: InChI=1S/C29H40O4/c1-17(2)19-16-29-14-11-22-27(3,12-8-13-28(22,4)26(30)33-7)23(29)15-18(19)24-20(31-5)9-10-21(32-6)25(24)29/h9-10,16-18,22-23H,8,11-15H2,1-7H3/t18?,22?,23?,27-,28-,29?/m0/s1
• InChIKey: RBBZVTLSFMUCIE-PDAWQTKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (5S,9R)-14,17-dimethoxy-5,9-dimethyl-20-(propan-2-yl)pentacyclo[10.6.2.0^1,^1^0.0^4,^9.0^1^3,^1^8]icosa-13(18),14,16,19-tetraene-5-carboxylate
• IUPAC Traditional name: methyl (5S,9R)-20-isopropyl-14,17-dimethoxy-5,9-dimethylpentacyclo[10.6.2.0^1,^1^0.0^4,^9.0^1^3,^1^8]icosa-13(18),14,16,19-tetraene-5-carboxylate

Database IDs

• PubChem SID: 164247602
• PubChem CID: 16397708

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.0701246
• LogD (pH = 7.4): 6.0701246
• Log P: 6.0701246
• Molar Refractivity: 131.2154 cm^3
• Polarizability: 51.639942 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds