2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-[(thiophen-2-ylmethyl)carbamoyl]propanoate

• ChemBase ID: 208544
• Molecular Formular: C30H37NO7S
• Molecular Mass: 555.68228
• Monoisotopic Mass: 555.22907353
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCc3sccc3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)C(=O)C2)O)C
• Canonical SMILES: O=C(NCc1cccs1)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C30H37NO7S/c1-28-11-9-19(32)14-18(28)5-6-21-22-10-12-30(37,29(22,2)15-23(33)27(21)28)24(34)17-38-26(36)8-7-25(35)31-16-20-4-3-13-39-20/h3-4,13-14,21-22,27,37H,5-12,15-17H2,1-2H3,(H,31,35)/t21-,22-,27+,28-,29-,30-/m0/s1
• InChIKey: IEGANGRNVGDASB-BEPFFVSASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-[(thiophen-2-ylmethyl)carbamoyl]propanoate
• IUPAC Traditional name: 2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-[(thiophen-2-ylmethyl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164264454
• PubChem CID: 16402309

CALCULATED PROPERTIES

• Acid pKa: 12.598766
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.9807568
• LogD (pH = 7.4): 2.9807541
• Log P: 2.9807568
• Molar Refractivity: 144.741 cm^3
• Polarizability: 56.60165 Å^3
• Polar Surface Area: 126.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds