2-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)pentanedioic acid

• ChemBase ID: 209613
• Molecular Formular: C30H41NO10
• Molecular Mass: 575.64724
• Monoisotopic Mass: 575.27304652
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)CCC(=O)O)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(NC(C(=O)O)CCC(=O)O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C30H41NO10/c1-28-12-9-18(32)15-17(28)3-4-19-20(28)10-13-29(2)21(19)11-14-30(29,40)23(33)16-41-26(37)8-6-24(34)31-22(27(38)39)5-7-25(35)36/h15,19-22,40H,3-14,16H2,1-2H3,(H,31,34)(H,35,36)(H,38,39)/t19-,20+,21+,22?,28+,29+,30+/m1/s1
• InChIKey: RFYYZFMOXYYAOI-RUGGNLBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)pentanedioic acid
• IUPAC Traditional name: 2-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)pentanedioic acid

Database IDs

• PubChem SID: 164265523
• PubChem CID: 16402867

CALCULATED PROPERTIES

• Acid pKa: 3.2794855
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -1.7005572
• LogD (pH = 7.4): -4.6338916
• Log P: 1.9602497
• Molar Refractivity: 143.9401 cm^3
• Polarizability: 56.780766 Å^3
• Polar Surface Area: 184.37 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds