4-[(1R,2S,5S,7R,10S,11R,14R,15R)-10,11-dihydroxy-5-{[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 305616
• Molecular Formular: C30H46O8
• Molecular Mass: 534.68144
• Monoisotopic Mass: 534.31926843
• SMILES: C1[C@@H](C[C@@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@@]2([C@](CC1)([C@H](CC2)C1=CC(=O)OC1)C)O)O)C)O[C@@H]1O[C@@H]([C@@H]([C@@H](C1)OC)O)C
• Canonical SMILES: CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]2([C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)O)C)O[C@@H]([C@@H]1O)C
• InChI: InChI=1S/C30H46O8/c1-17-26(32)22(35-4)15-25(37-17)38-20-6-9-27(2)19(14-20)5-11-29(33)23(27)8-10-28(3)21(7-12-30(28,29)34)18-13-24(31)36-16-18/h13,17,19-23,25-26,32-34H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,25+,26+,27+,28-,29+,30-/m1/s1
• InChIKey: UZWLNBWIIKVXSW-QFUJVLJYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,2S,5S,7R,10S,11R,14R,15R)-10,11-dihydroxy-5-{[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-[(1R,2S,5S,7R,10S,11R,14R,15R)-10,11-dihydroxy-5-{[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one
• Synonyms: 8-Hydroxyodoroside A

Database IDs

• CAS Number: 176519-75-8

CALCULATED PROPERTIES

• Acid pKa: 7.1813583
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.874859
• LogD (pH = 7.4): 2.4606571
• Log P: 2.8838012
• Molar Refractivity: 139.1248 cm^3
• Polarizability: 56.12992 Å^3
• Polar Surface Area: 114.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder