2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-{[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

• ChemBase ID: 208637
• Molecular Formular: C35H45NO10
• Molecular Mass: 639.7325
• Monoisotopic Mass: 639.30434665
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)OC)Cc3ccc(cc3)O)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: COC(=O)C(Cc1ccc(cc1)O)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C35H45NO10/c1-33-14-12-23(38)17-21(33)6-9-24-25-13-15-35(44,34(25,2)18-27(39)31(24)33)28(40)19-46-30(42)11-10-29(41)36-26(32(43)45-3)16-20-4-7-22(37)8-5-20/h4-5,7-8,17,24-27,31,37,39,44H,6,9-16,18-19H2,1-3H3,(H,36,41)/t24-,25-,26?,27-,31+,33-,34-,35-/m0/s1
• InChIKey: LSBAJWCLHNATOA-SRQOGOOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-{[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate
• IUPAC Traditional name: 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-{[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164264547
• PubChem CID: 16402352

CALCULATED PROPERTIES

• Acid pKa: 9.501597
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 2.5032477
• LogD (pH = 7.4): 2.4998887
• Log P: 2.5032907
• Molar Refractivity: 166.1112 cm^3
• Polarizability: 65.406586 Å^3
• Polar Surface Area: 176.53 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds