(1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

C25H24F3NO4S — CID 89274484

IUPAC(1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
SMILESCOC1=CC2[C@@H]3[C@H](Sc4ccc(C(F)(F)F)cc4)c4ccc(O)c(O)c4[C@]2(CCN3C)CC1=O
InChIInChI=1S/C25H24F3NO4S/c1-29-10-9-24-12-18(31)19(33-2)11-16(24)21(29)23(15-7-8-17(30)22(32)20(15)24)34-14-5-3-13(4-6-14)25(26,27)28/h3-8,11,16,21,23,30,32H,9-10,12H2,1-2H3/t16?,21-,23-,24-/m1/s1
InChIKeyJWLBQIVGYYPLEW-PWPWUPJCSA-N
MW491.53 g/mol
LogP5.02
Rot. Bonds3

About (1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

(1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one (PubChem CID 89274484) has the molecular formula C25H24F3NO4S and a molecular weight of 491.53 g/mol. Its IUPAC name is (1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one.

Molecular Properties

Compound Name(1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
PubChem CID89274484
Molecular FormulaC25H24F3NO4S
Molecular Weight491.53 g/mol
Exact Mass491.14
IUPAC Name(1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
SMILESCOC1=CC2[C@@H]3[C@H](Sc4ccc(C(F)(F)F)cc4)c4ccc(O)c(O)c4[C@]2(CCN3C)CC1=O
InChIInChI=1S/C25H24F3NO4S/c1-29-10-9-24-12-18(31)19(33-2)11-16(24)21(29)23(15-7-8-17(30)22(32)20(15)24)34-14-5-3-13(4-6-14)25(26,27)28/h3-8,11,16,21,23,30,32H,9-10,12H2,1-2H3/t16?,21-,23-,24-/m1/s1
InChIKeyJWLBQIVGYYPLEW-PWPWUPJCSA-N
XLogP5.02
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The IUPAC name of (1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one (CID 89274484) is (1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one.
What is the SMILES notation for (1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The canonical SMILES for (1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one is COC1=CC2[C@@H]3[C@H](Sc4ccc(C(F)(F)F)cc4)c4ccc(O)c(O)c4[C@]2(CCN3C)CC1=O.
What is the InChIKey of (1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The InChIKey is JWLBQIVGYYPLEW-PWPWUPJCSA-N. The full InChI is InChI=1S/C25H24F3NO4S/c1-29-10-9-24-12-18(31)19(33-2)11-16(24)21(29)23(15-7-8-17(30)22(32)20(15)24)34-14-5-3-13(4-6-14)25(26,27)28/h3-8,11,16,21,23,30,32H,9-10,12H2,1-2H3/t16?,21-,23-,24-/m1/s1.
What are the key properties of (1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
(1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one has a molecular weight of 491.53 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one is sourced from PubChem (CID 89274484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).