(1R,13R)-13-methyl-7-phenylmethoxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione

C33H31N3O4S — CID 174002724

IUPAC(1R,13R)-13-methyl-7-phenylmethoxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione
SMILESC[C@@H]1CCN2CN([C@H]3c4ccccc4SCc4cccc(c43)OC1)n1ccc(=O)c(OCc3ccccc3)c1C2=O
InChIInChI=1S/C33H31N3O4S/c1-22-14-16-34-21-36(35-17-15-26(37)32(31(35)33(34)38)40-19-23-8-3-2-4-9-23)30-25-11-5-6-13-28(25)41-20-24-10-7-12-27(29(24)30)39-18-22/h2-13,15,17,22,30H,14,16,18-21H2,1H3/t22-,30+/m1/s1
InChIKeyVGCNSJRQDZZRPL-RCRUUEGKSA-N
MW565.70 g/mol
LogP5.59
Rot. Bonds3

About (1R,13R)-13-methyl-7-phenylmethoxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione

(1R,13R)-13-methyl-7-phenylmethoxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione (PubChem CID 174002724) has the molecular formula C33H31N3O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is (1R,13R)-13-methyl-7-phenylmethoxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione.

Molecular Properties

Compound Name(1R,13R)-13-methyl-7-phenylmethoxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione
PubChem CID174002724
Molecular FormulaC33H31N3O4S
Molecular Weight565.70 g/mol
Exact Mass565.20
IUPAC Name(1R,13R)-13-methyl-7-phenylmethoxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione
SMILESC[C@@H]1CCN2CN([C@H]3c4ccccc4SCc4cccc(c43)OC1)n1ccc(=O)c(OCc3ccccc3)c1C2=O
InChIInChI=1S/C33H31N3O4S/c1-22-14-16-34-21-36(35-17-15-26(37)32(31(35)33(34)38)40-19-23-8-3-2-4-9-23)30-25-11-5-6-13-28(25)41-20-24-10-7-12-27(29(24)30)39-18-22/h2-13,15,17,22,30H,14,16,18-21H2,1H3/t22-,30+/m1/s1
InChIKeyVGCNSJRQDZZRPL-RCRUUEGKSA-N
XLogP5.59
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,13R)-13-methyl-7-phenylmethoxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,13R)-13-methyl-7-phenylmethoxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione?
The IUPAC name of (1R,13R)-13-methyl-7-phenylmethoxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione (CID 174002724) is (1R,13R)-13-methyl-7-phenylmethoxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione.
What is the SMILES notation for (1R,13R)-13-methyl-7-phenylmethoxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione?
The canonical SMILES for (1R,13R)-13-methyl-7-phenylmethoxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione is C[C@@H]1CCN2CN([C@H]3c4ccccc4SCc4cccc(c43)OC1)n1ccc(=O)c(OCc3ccccc3)c1C2=O.
What is the InChIKey of (1R,13R)-13-methyl-7-phenylmethoxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione?
The InChIKey is VGCNSJRQDZZRPL-RCRUUEGKSA-N. The full InChI is InChI=1S/C33H31N3O4S/c1-22-14-16-34-21-36(35-17-15-26(37)32(31(35)33(34)38)40-19-23-8-3-2-4-9-23)30-25-11-5-6-13-28(25)41-20-24-10-7-12-27(29(24)30)39-18-22/h2-13,15,17,22,30H,14,16,18-21H2,1H3/t22-,30+/m1/s1.
What are the key properties of (1R,13R)-13-methyl-7-phenylmethoxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione?
(1R,13R)-13-methyl-7-phenylmethoxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione has a molecular weight of 565.70 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R)-13-methyl-7-phenylmethoxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione is sourced from PubChem (CID 174002724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).