(1S,8R,9R,10S)-3,4-dihydroxy-12-methoxy-16-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,11-trien-13-one

C24H24F3NO4S — CID 163619482

IUPAC(1S,8R,9R,10S)-3,4-dihydroxy-12-methoxy-16-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,11-trien-13-one
SMILESCOC1=C[C@@H]2[C@@H]3[C@H](Sc4ccc(C(F)(F)F)cc4)C4=C(C(O)=C(O)CC4)[C@@]2(CC1=O)CN3C
InChIInChI=1S/C24H24F3NO4S/c1-28-11-23-10-17(30)18(32-2)9-15(23)20(28)22(14-7-8-16(29)21(31)19(14)23)33-13-5-3-12(4-6-13)24(25,26)27/h3-6,9,15,20,22,29,31H,7-8,10-11H2,1-2H3/t15-,20-,22-,23+/m1/s1
InChIKeyHMWNOOCKXJAETI-ICYYRSKXSA-N
MW479.52 g/mol
LogP5.02
Rot. Bonds3

About (1S,8R,9R,10S)-3,4-dihydroxy-12-methoxy-16-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,11-trien-13-one

(1S,8R,9R,10S)-3,4-dihydroxy-12-methoxy-16-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,11-trien-13-one (PubChem CID 163619482) has the molecular formula C24H24F3NO4S and a molecular weight of 479.52 g/mol. Its IUPAC name is (1S,8R,9R,10S)-3,4-dihydroxy-12-methoxy-16-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,11-trien-13-one.

Molecular Properties

Compound Name(1S,8R,9R,10S)-3,4-dihydroxy-12-methoxy-16-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,11-trien-13-one
PubChem CID163619482
Molecular FormulaC24H24F3NO4S
Molecular Weight479.52 g/mol
Exact Mass479.14
IUPAC Name(1S,8R,9R,10S)-3,4-dihydroxy-12-methoxy-16-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,11-trien-13-one
SMILESCOC1=C[C@@H]2[C@@H]3[C@H](Sc4ccc(C(F)(F)F)cc4)C4=C(C(O)=C(O)CC4)[C@@]2(CC1=O)CN3C
InChIInChI=1S/C24H24F3NO4S/c1-28-11-23-10-17(30)18(32-2)9-15(23)20(28)22(14-7-8-16(29)21(31)19(14)23)33-13-5-3-12(4-6-13)24(25,26)27/h3-6,9,15,20,22,29,31H,7-8,10-11H2,1-2H3/t15-,20-,22-,23+/m1/s1
InChIKeyHMWNOOCKXJAETI-ICYYRSKXSA-N
XLogP5.02
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,8R,9R,10S)-3,4-dihydroxy-12-methoxy-16-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,11-trien-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,9R,10S)-3,4-dihydroxy-12-methoxy-16-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,11-trien-13-one?
The IUPAC name of (1S,8R,9R,10S)-3,4-dihydroxy-12-methoxy-16-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,11-trien-13-one (CID 163619482) is (1S,8R,9R,10S)-3,4-dihydroxy-12-methoxy-16-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,11-trien-13-one.
What is the SMILES notation for (1S,8R,9R,10S)-3,4-dihydroxy-12-methoxy-16-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,11-trien-13-one?
The canonical SMILES for (1S,8R,9R,10S)-3,4-dihydroxy-12-methoxy-16-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,11-trien-13-one is COC1=C[C@@H]2[C@@H]3[C@H](Sc4ccc(C(F)(F)F)cc4)C4=C(C(O)=C(O)CC4)[C@@]2(CC1=O)CN3C.
What is the InChIKey of (1S,8R,9R,10S)-3,4-dihydroxy-12-methoxy-16-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,11-trien-13-one?
The InChIKey is HMWNOOCKXJAETI-ICYYRSKXSA-N. The full InChI is InChI=1S/C24H24F3NO4S/c1-28-11-23-10-17(30)18(32-2)9-15(23)20(28)22(14-7-8-16(29)21(31)19(14)23)33-13-5-3-12(4-6-13)24(25,26)27/h3-6,9,15,20,22,29,31H,7-8,10-11H2,1-2H3/t15-,20-,22-,23+/m1/s1.
What are the key properties of (1S,8R,9R,10S)-3,4-dihydroxy-12-methoxy-16-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,11-trien-13-one?
(1S,8R,9R,10S)-3,4-dihydroxy-12-methoxy-16-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,11-trien-13-one has a molecular weight of 479.52 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 (1S,8R,9R,10S)-3,4-dihydroxy-12-methoxy-16-methyl-8-[4-(trifluoromethyl)phenyl]sulfanyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,11-trien-13-one is sourced from PubChem (CID 163619482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).