4-[(1S,2R,14S,15R)-7,11-dihydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2-[(1E)-[(2-hydroxyethyl)imino]methyl]-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 217446
• Molecular Formular: C32H49NO9
• Molecular Mass: 591.73276
• Monoisotopic Mass: 591.34073215
• SMILES: C12([C@@]([C@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3(C(CC(OC4OC(C(C(C4)OC)O)C)CC3)(CCC12)O)/C=N/CCO)C)O
• Canonical SMILES: OCC/N=C/[C@@]12CCC(CC2(O)CCC2[C@@H]1CC[C@]1(C2(O)CC[C@H]1C1=CC(=O)OC1)C)OC1CC(OC)C(C(O1)C)O
• InChI: InChI=1S/C32H49NO9/c1-19-28(36)25(39-3)15-27(41-19)42-21-4-9-30(18-33-12-13-34)23-5-8-29(2)22(20-14-26(35)40-17-20)7-11-32(29,38)24(23)6-10-31(30,37)16-21/h14,18-19,21-25,27-28,34,36-38H,4-13,15-17H2,1-3H3/b33-18+/t19?,21?,22-,23-,24?,25?,27?,28?,29+,30-,31?,32?/m0/s1
• InChIKey: DCUGDHFMGSIDFG-PZXJCFHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R,14S,15R)-7,11-dihydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2-[(1E)-[(2-hydroxyethyl)imino]methyl]-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-[(1S,2R,14S,15R)-7,11-dihydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2-[(1E)-[(2-hydroxyethyl)imino]methyl]-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

Database IDs

• PubChem SID: 164273356
• PubChem CID: 16407480

CALCULATED PROPERTIES

• Acid pKa: 7.262344
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): 0.19783539
• LogD (pH = 7.4): 0.76219213
• Log P: 0.8994999
• Molar Refractivity: 153.2731 cm^3
• Polarizability: 61.19401 Å^3
• Polar Surface Area: 147.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds