(1S,2S,5S,7S,10R,11S,14R,15R)-5-({2-ethyl-2,4-dimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-6-yl}oxy)-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecane-2-carbaldehyde

• ChemBase ID: 194914
• Molecular Formular: C33H48O9
• Molecular Mass: 588.72882
• Monoisotopic Mass: 588.32983312
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](OC4CC5C(OC(O5)(CC)C)C(O4)C)CC3)(CC[C@@H]12)O)C=O)C)O
• Canonical SMILES: O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)OC1OC(C)C2C(C1)OC(O2)(C)CC
• InChI: InChI=1S/C33H48O9/c1-5-30(4)41-25-15-27(39-19(2)28(25)42-30)40-21-6-11-31(18-34)23-7-10-29(3)22(20-14-26(35)38-17-20)9-13-33(29,37)24(23)8-12-32(31,36)16-21/h14,18-19,21-25,27-28,36-37H,5-13,15-17H2,1-4H3/t19?,21-,22+,23-,24+,25?,27?,28?,29+,30?,31-,32-,33-/m0/s1
• InChIKey: AREVVFYJJNACSQ-XJRGWVTOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,7S,10R,11S,14R,15R)-5-({2-ethyl-2,4-dimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-6-yl}oxy)-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbaldehyde
• IUPAC Traditional name: (1S,2S,5S,7S,10R,11S,14R,15R)-5-({2-ethyl-2,4-dimethyl-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl}oxy)-7,11-dihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbaldehyde

Database IDs

• PubChem SID: 164250824
• PubChem CID: 16398443

CALCULATED PROPERTIES

• Acid pKa: 7.1826363
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 3.3754292
• LogD (pH = 7.4): 2.9619977
• Log P: 3.3843472
• Molar Refractivity: 151.9516 cm^3
• Polarizability: 61.094025 Å^3
• Polar Surface Area: 120.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds