2-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-hydroxypropanoic acid

• ChemBase ID: 208073
• 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)CO)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)OC(=O)C)C
• Canonical SMILES: OCC(C(=O)O)NC(=O)CCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)OC(=O)C
• InChI: InChI=1S/C30H41NO10/c1-17(33)41-30(24(35)16-40-26(37)7-6-25(36)31-23(15-32)27(38)39)13-10-22-20-5-4-18-14-19(34)8-11-28(18,2)21(20)9-12-29(22,30)3/h14,20-23,32H,4-13,15-16H2,1-3H3,(H,31,36)(H,38,39)/t20-,21+,22+,23?,28+,29+,30+/m1/s1
• InChIKey: BKCAFXZIJWHGQX-YBJKYMNYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-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)-3-hydroxypropanoic acid
• IUPAC Traditional name: 2-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-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)-3-hydroxypropanoic acid

Database IDs

• PubChem SID: 164263983
• PubChem CID: 16402070

CALCULATED PROPERTIES

• Acid pKa: 3.4270504
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.3540719
• LogD (pH = 7.4): -1.6883049
• Log P: 1.7076159
• Molar Refractivity: 143.8449 cm^3
• Polarizability: 57.02146 Å^3
• Polar Surface Area: 173.37 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds