{[(1S,2S,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-ylidene]amino}thiourea

• ChemBase ID: 199207
• Molecular Formular: C24H35N3O3S
• Molecular Mass: 445.618
• Monoisotopic Mass: 445.239913
• SMILES: C12([C@@](C(C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3(C(CC(=NNC(=S)N)CC3)CCC12)C)C)O
• Canonical SMILES: NC(=S)NN=C1CC[C@]2(C(C1)CCC1[C@@H]2CC[C@]2(C1(O)CCC2C1=CC(=O)OC1)C)C
• InChI: InChI=1S/C24H35N3O3S/c1-22-8-5-16(26-27-21(25)31)12-15(22)3-4-19-18(22)6-9-23(2)17(7-10-24(19,23)29)14-11-20(28)30-13-14/h11,15,17-19,29H,3-10,12-13H2,1-2H3,(H3,25,27,31)/t15?,17?,18-,19?,22-,23+,24?/m0/s1
• InChIKey: TYBQFRBNYXEIEX-LANWYMOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(1S,2S,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ylidene]amino}thiourea
• IUPAC Traditional name: [(1S,2S,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ylidene]aminothiourea

Database IDs

• PubChem SID: 164255117
• PubChem CID: 71753160

CALCULATED PROPERTIES

• Acid pKa: 7.1826334
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.2450163
• LogD (pH = 7.4): 2.832035
• Log P: 3.2543917
• Molar Refractivity: 124.2031 cm^3
• Polarizability: 48.8731 Å^3
• Polar Surface Area: 96.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Z/E Isomers
• Classification: Derivatives & analogs of Natural Compounds