2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-[(thiophen-3-ylmethyl)carbamoyl]propanoate

• ChemBase ID: 208855
• Molecular Formular: C30H37NO7S
• Molecular Mass: 555.68228
• Monoisotopic Mass: 555.22907353
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCc3cscc3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)C=C3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: O=C(NCc1cscc1)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)C=C[C@]12C
• InChI: InChI=1S/C30H37NO7S/c1-28-10-7-20(32)13-19(28)3-4-21-22-8-11-30(37,29(22,2)14-23(33)27(21)28)24(34)16-38-26(36)6-5-25(35)31-15-18-9-12-39-17-18/h7,9-10,12-13,17,21-23,27,33,37H,3-6,8,11,14-16H2,1-2H3,(H,31,35)/t21-,22-,23-,27+,28-,29-,30-/m0/s1
• InChIKey: VKBOHJHIWYNRGG-KZRSSFNRSA-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]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-[(thiophen-3-ylmethyl)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]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-[(thiophen-3-ylmethyl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164264765
• PubChem CID: 16402466

CALCULATED PROPERTIES

• Acid pKa: 12.607976
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.4606266
• LogD (pH = 7.4): 2.460624
• Log P: 2.4606266
• Molar Refractivity: 146.9754 cm^3
• Polarizability: 56.89332 Å^3
• Polar Surface Area: 130.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds