(4R,5R,13R)-10-hydroxy-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: 191802
• Molecular Formular: C30H48O3
• Molecular Mass: 456.70032
• Monoisotopic Mass: 456.3603454
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(C(CC4)O)(C)C)CC3)C)CCC1C1C3(C(=O)OC1C(CC3)(C)C)CC2)C)C
• Canonical SMILES: OC1CC[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/C30H48O3/c1-25(2)14-16-30-17-15-28(6)18(22(30)23(25)33-24(30)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h18-23,31H,8-17H2,1-7H3/t18?,19?,20?,21?,22?,23?,27-,28+,29+,30?/m0/s1
• InChIKey: BVJDDPRBYGBPKD-CVVLHFFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,5R,13R)-10-hydroxy-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,13R)-10-hydroxy-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: 164247712
• PubChem CID: 42648573

CALCULATED PROPERTIES

• Acid pKa: 19.489433
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.512027
• LogD (pH = 7.4): 6.512027
• Log P: 6.512027
• Molar Refractivity: 130.7208 cm^3
• Polarizability: 52.99618 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Genuine Natural Compounds