10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carbohydrazide

• ChemBase ID: 181760
• Molecular Formular: C30H50N2O3
• Molecular Mass: 486.7296
• Monoisotopic Mass: 486.38214347
• SMILES: C12(C3C(C4(C(=CC3)C3C(C(=O)NN)(CC4)CCC(C3)(C)C)C)(CCC1C(C(C(C2)O)O)(C)C)C)C
• Canonical SMILES: NNC(=O)C12CCC(CC2C2=CCC3C(C2(CC1)C)(C)CCC1C3(C)CC(C(C1(C)C)O)O)(C)C
• InChI: InChI=1S/C30H50N2O3/c1-25(2)12-14-30(24(35)32-31)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(33)23(34)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,33-34H,9-17,31H2,1-7H3,(H,32,35)
• InChIKey: APYOKISKLZLBOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carbohydrazide
• IUPAC Traditional name: 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carbohydrazide

Database IDs

• PubChem SID: 164237670
• PubChem CID: 3596903

CALCULATED PROPERTIES

• Acid pKa: 13.006621
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 4.4140396
• LogD (pH = 7.4): 4.416479
• Log P: 4.4165115
• Molar Refractivity: 141.2923 cm^3
• Polarizability: 55.97153 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds