(1R,9S,10S,14S,18S,23R,24S)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl furan-2-carboxylate

• ChemBase ID: 180734
• Molecular Formular: C32H45NO5
• Molecular Mass: 523.7034
• Monoisotopic Mass: 523.32977355
• SMILES: N12[C@H]([C@](C3C([C@H]4[C@H](C5[C@@H]([C@@]6([C@@H](C(=O)C5)CC(OC(=O)c5occc5)CC6)C)C4)CC3)C1)(O)C)CCC(C2)C
• Canonical SMILES: CC1CC[C@@H]2N(C1)CC1C([C@]2(C)O)CC[C@@H]2[C@H]1C[C@H]1C2CC(=O)[C@@H]2[C@]1(C)CCC(C2)OC(=O)c1ccco1
• InChI: InChI=1S/C32H45NO5/c1-18-6-9-29-32(3,36)24-8-7-20-21(23(24)17-33(29)16-18)14-25-22(20)15-27(34)26-13-19(10-11-31(25,26)2)38-30(35)28-5-4-12-37-28/h4-5,12,18-26,29,36H,6-11,13-17H2,1-3H3/t18?,19?,20-,21-,22?,23?,24?,25+,26-,29+,31-,32+/m1/s1
• InChIKey: QDRWJGGEHHAYQU-HFJQUZJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S,10S,14S,18S,23R,24S)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.0^2,^1^1.0^4,^9.0^1^5,^2^4.0^1^8,^2^3]pentacosan-20-yl furan-2-carboxylate
• IUPAC Traditional name: (1R,9S,10S,14S,18S,23R,24S)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.0^2,^1^1.0^4,^9.0^1^5,^2^4.0^1^8,^2^3]pentacosan-20-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164236644
• PubChem CID: 16395040

CALCULATED PROPERTIES

• Acid pKa: 14.197429
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3311225
• LogD (pH = 7.4): 2.353352
• Log P: 4.7760763
• Molar Refractivity: 144.6714 cm^3
• Polarizability: 57.3566 Å^3
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds