methyl (5S,9R)-19-hydroxy-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-triene-5-carboxylate

• ChemBase ID: 192138
• Molecular Formular: C29H42O5
• Molecular Mass: 470.64078
• Monoisotopic Mass: 470.30322444
• SMILES: C123C([C@@]4(C([C@@](C(=O)OC)(CCC4)C)CC3)C)CC(c3c1c(ccc3OC)OC)C(C2O)C(C)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC13C2CC(C(C1O)C(C)C)c1c3c(OC)ccc1OC)C
• InChI: InChI=1S/C29H42O5/c1-16(2)22-17-15-21-27(3)12-8-13-28(4,26(31)34-7)20(27)11-14-29(21,25(22)30)24-19(33-6)10-9-18(32-5)23(17)24/h9-10,16-17,20-22,25,30H,8,11-15H2,1-7H3/t17?,20?,21?,22?,25?,27-,28-,29?/m0/s1
• InChIKey: DLBTTXKMLBYQCR-NBMYBTAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (5S,9R)-19-hydroxy-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-triene-5-carboxylate
• IUPAC Traditional name: methyl (5S,9R)-19-hydroxy-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-triene-5-carboxylate

Database IDs

• PubChem SID: 164248048
• PubChem CID: 16397796

CALCULATED PROPERTIES

• Acid pKa: 14.287396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.3228464
• LogD (pH = 7.4): 5.3228464
• Log P: 5.3228464
• Molar Refractivity: 131.8039 cm^3
• Polarizability: 52.34777 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds