(2R,4S,8R,10R,18R)-17-[(4R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-12,14-dien-11-one

• ChemBase ID: 209279
• Molecular Formular: C33H50O6
• Molecular Mass: 542.7465
• Monoisotopic Mass: 542.36073932
• SMILES: C12=CC(=O)[C@H]3[C@@](C2CC[C@]2(C1=CCC2[C@]1(OC(OC1CCC(O)(C)C)(C)C)C)C)(C[C@@H]1OC(O[C@@H]1C3)(C)C)C
• Canonical SMILES: O=C1C=C2C([C@@]3([C@H]1C[C@H]1OC(O[C@H]1C3)(C)C)C)CC[C@]1(C2=CCC1[C@@]1(C)OC(OC1CCC(O)(C)C)(C)C)C
• InChI: InChI=1S/C33H50O6/c1-28(2,35)14-13-27-33(9,39-30(5,6)38-27)26-11-10-20-19-16-23(34)22-17-24-25(37-29(3,4)36-24)18-32(22,8)21(19)12-15-31(20,26)7/h10,16,21-22,24-27,35H,11-15,17-18H2,1-9H3/t21?,22-,24+,25-,26?,27?,31-,32+,33+/m0/s1
• InChIKey: SGRMGMQDZAYBRV-JMYWTJNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S,8R,10R,18R)-17-[(4R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.0^2,^1^0.0^4,^8.0^1^4,^1^8]icosa-12,14-dien-11-one
• IUPAC Traditional name: (2R,4S,8R,10R,18R)-17-[(4R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.0^2,^1^0.0^4,^8.0^1^4,^1^8]icosa-12,14-dien-11-one

Database IDs

• PubChem SID: 164265189
• PubChem CID: 16402696

CALCULATED PROPERTIES

• Acid pKa: 15.391758
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.612524
• LogD (pH = 7.4): 4.612524
• Log P: 4.612524
• Molar Refractivity: 152.7657 cm^3
• Polarizability: 60.11653 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds