(4R,5R,10E,13R)-10-(hydroxyimino)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one

• ChemBase ID: 186529
• Molecular Formular: C30H47NO3
• Molecular Mass: 469.69908
• Monoisotopic Mass: 469.35559437
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(/C(=N/O)/CC4)(C)C)CC3)C)CCC1C1C3(C(=O)OC1C(CC3)(C)C)CC2)C)C
• Canonical SMILES: O/N=C/1\CC[C@]2(C(C1(C)C)CC[C@@]1(C2CCC2[C@@]1(C)CCC13C2C(OC3=O)C(C)(C)CC1)C)C
• InChI: InChI=1S/C30H47NO3/c1-25(2)14-16-30-17-15-28(6)18(22(30)23(25)34-24(30)32)8-9-20-27(5)12-11-21(31-33)26(3,4)19(27)10-13-29(20,28)7/h18-20,22-23,33H,8-17H2,1-7H3/b31-21+/t18?,19?,20?,22?,23?,27-,28+,29+,30?/m0/s1
• InChIKey: HYYIFEJGPOPWTL-OIGYFIBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,5R,10E,13R)-10-(hydroxyimino)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0^1,^1^8.0^4,^1^7.0^5,^1^4.0^8,^1^3]tetracosan-23-one
• IUPAC Traditional name: (4R,5R,10E,13R)-10-(hydroxyimino)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0^1,^1^8.0^4,^1^7.0^5,^1^4.0^8,^1^3]tetracosan-23-one

Database IDs

• PubChem SID: 164242439
• PubChem CID: 16396606

CALCULATED PROPERTIES

• Acid pKa: 11.5765915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.0846133
• LogD (pH = 7.4): 7.085
• Log P: 7.0850344
• Molar Refractivity: 133.7202 cm^3
• Polarizability: 53.793507 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds