[(E)-{[(1S,2R,14S,15R)-7,11-dihydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-2-yl]methylidene}amino]thiourea

• ChemBase ID: 217297
• Molecular Formular: C31H47N3O8S
• Molecular Mass: 621.78518
• Monoisotopic Mass: 621.30838648
• SMILES: C12([C@@]([C@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3(C(CC(OC4OC(C(C(C4)OC)O)C)CC3)(CCC12)O)/C=N/NC(=S)N)C)O
• Canonical SMILES: COC1CC(OC2CC[C@]3(C(C2)(O)CCC2[C@@H]3CC[C@]3(C2(O)CC[C@H]3C2=CC(=O)OC2)C)/C=N/NC(=S)N)OC(C1O)C
• InChI: InChI=1S/C31H47N3O8S/c1-17-26(36)23(39-3)13-25(41-17)42-19-4-9-29(16-33-34-27(32)43)21-5-8-28(2)20(18-12-24(35)40-15-18)7-11-31(28,38)22(21)6-10-30(29,37)14-19/h12,16-17,19-23,25-26,36-38H,4-11,13-15H2,1-3H3,(H3,32,34,43)/b33-16+/t17?,19?,20-,21-,22?,23?,25?,26?,28+,29-,30?,31?/m0/s1
• InChIKey: HALDTNRHXOYUHF-JCYVFGASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(E)-{[(1S,2R,14S,15R)-7,11-dihydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-2-yl]methylidene}amino]thiourea
• IUPAC Traditional name: (E)-{[(1S,2R,14S,15R)-7,11-dihydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-2-yl]methylidene}aminothiourea

Database IDs

• PubChem SID: 164273207
• PubChem CID: 16407378

CALCULATED PROPERTIES

• Acid pKa: 7.182629
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 1.6585494
• LogD (pH = 7.4): 1.2453582
• Log P: 1.6677122
• Molar Refractivity: 161.6176 cm^3
• Polarizability: 64.42942 Å^3
• Polar Surface Area: 165.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds