(5R)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one

About (5R)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one

(5R)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one (PubChem CID 11362956) has the molecular formula C20H25N3O5S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is (5R)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one.

Molecular Properties

Compound Name	(5R)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
PubChem CID	11362956
Molecular Formula	C20H25N3O5S2
Molecular Weight	451.57 g/mol
Exact Mass	451.12
IUPAC Name	(5R)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
SMILES	COc1cc(O)c2c(c1C)C(=O)OCCCCC(=S)N[C@H](c1nc(C)no1)CSC2
InChI	InChI=1S/C20H25N3O5S2/c1-11-16(26-3)8-15(24)13-9-30-10-14(19-21-12(2)23-28-19)22-17(29)6-4-5-7-27-20(25)18(11)13/h8,14,24H,4-7,9-10H2,1-3H3,(H,22,29)/t14-/m0/s1
InChIKey	FZRVVULTPRHJFV-AWEZNQCLSA-N
XLogP	3.63
TPSA	106.71 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	2
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5R)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one?

The IUPAC name of (5R)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one (CID 11362956) is (5R)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one.

What is the SMILES notation for (5R)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one?

The canonical SMILES for (5R)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one is COc1cc(O)c2c(c1C)C(=O)OCCCCC(=S)N[C@H](c1nc(C)no1)CSC2.

What is the InChIKey of (5R)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one?

The InChIKey is FZRVVULTPRHJFV-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25N3O5S2/c1-11-16(26-3)8-15(24)13-9-30-10-14(19-21-12(2)23-28-19)22-17(29)6-4-5-7-27-20(25)18(11)13/h8,14,24H,4-7,9-10H2,1-3H3,(H,22,29)/t14-/m0/s1.

What are the key properties of (5R)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one?

(5R)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one has a molecular weight of 451.57 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one is sourced from PubChem (CID 11362956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).