methyl (1R,2R,8R,14R)-1,2,14,18,18-pentamethyl-17-[(4-methylbenzenesulfonyl)oxy]-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylate

• ChemBase ID: 192737
• Molecular Formular: C38H56O5S
• Molecular Mass: 624.91324
• Monoisotopic Mass: 624.38484589
• SMILES: S(=O)(=O)(OC1C(C2[C@@](C3[C@]([C@]4(C(C5C(C(=O)OC)(CC4)CC[C@H]5C(=C)C)CC3)C)(CC2)C)(CC1)C)(C)C)c1ccc(cc1)C
• Canonical SMILES: COC(=O)C12CC[C@H](C2C2[C@](CC1)(C)[C@]1(C)CCC3[C@](C1CC2)(C)CCC(C3(C)C)OS(=O)(=O)c1ccc(cc1)C)C(=C)C
• InChI: InChI=1S/C38H56O5S/c1-24(2)27-16-21-38(33(39)42-9)23-22-36(7)28(32(27)38)14-15-30-35(6)19-18-31(34(4,5)29(35)17-20-37(30,36)8)43-44(40,41)26-12-10-25(3)11-13-26/h10-13,27-32H,1,14-23H2,2-9H3/t27-,28?,29?,30?,31?,32?,35-,36+,37+,38?/m0/s1
• InChIKey: JZUNILPNXFWFNX-LIZTXKNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,2R,8R,14R)-1,2,14,18,18-pentamethyl-17-[(4-methylbenzenesulfonyl)oxy]-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-5-carboxylate
• IUPAC Traditional name: methyl (1R,2R,8R,14R)-1,2,14,18,18-pentamethyl-17-[(4-methylbenzenesulfonyl)oxy]-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-5-carboxylate

Database IDs

• PubChem SID: 164248647
• PubChem CID: 16397906

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 9.349745
• LogD (pH = 7.4): 9.349745
• Log P: 9.349745
• Molar Refractivity: 175.3373 cm^3
• Polarizability: 70.88505 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds