[(1S,10R)-4-acetyloxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-5-yl] 2,2-dimethylpropanoate

C25H31NO4S — CID 10238337

IUPAC[(1S,10R)-4-acetyloxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-5-yl] 2,2-dimethylpropanoate
SMILESCCCc1cc2c(s1)CN[C@@H]1CCc3cc(OC(=O)C(C)(C)C)c(OC(C)=O)cc3[C@@H]21
InChIInChI=1S/C25H31NO4S/c1-6-7-16-11-18-22(31-16)13-26-19-9-8-15-10-20(30-24(28)25(3,4)5)21(29-14(2)27)12-17(15)23(18)19/h10-12,19,23,26H,6-9,13H2,1-5H3/t19-,23+/m1/s1
InChIKeyGCJDSEOQRGDMCP-XXBNENTESA-N
MW441.59 g/mol
LogP5.13
Rot. Bonds4

About [(1S,10R)-4-acetyloxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-5-yl] 2,2-dimethylpropanoate

[(1S,10R)-4-acetyloxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-5-yl] 2,2-dimethylpropanoate (PubChem CID 10238337) has the molecular formula C25H31NO4S and a molecular weight of 441.59 g/mol. Its IUPAC name is [(1S,10R)-4-acetyloxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-5-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,10R)-4-acetyloxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-5-yl] 2,2-dimethylpropanoate
PubChem CID10238337
Molecular FormulaC25H31NO4S
Molecular Weight441.59 g/mol
Exact Mass441.20
IUPAC Name[(1S,10R)-4-acetyloxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-5-yl] 2,2-dimethylpropanoate
SMILESCCCc1cc2c(s1)CN[C@@H]1CCc3cc(OC(=O)C(C)(C)C)c(OC(C)=O)cc3[C@@H]21
InChIInChI=1S/C25H31NO4S/c1-6-7-16-11-18-22(31-16)13-26-19-9-8-15-10-20(30-24(28)25(3,4)5)21(29-14(2)27)12-17(15)23(18)19/h10-12,19,23,26H,6-9,13H2,1-5H3/t19-,23+/m1/s1
InChIKeyGCJDSEOQRGDMCP-XXBNENTESA-N
XLogP5.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.59
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,10R)-4-acetyloxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-5-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,10R)-4-acetyloxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-5-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S,10R)-4-acetyloxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-5-yl] 2,2-dimethylpropanoate (CID 10238337) is [(1S,10R)-4-acetyloxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-5-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,10R)-4-acetyloxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-5-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,10R)-4-acetyloxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-5-yl] 2,2-dimethylpropanoate is CCCc1cc2c(s1)CN[C@@H]1CCc3cc(OC(=O)C(C)(C)C)c(OC(C)=O)cc3[C@@H]21.
What is the InChIKey of [(1S,10R)-4-acetyloxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-5-yl] 2,2-dimethylpropanoate?
The InChIKey is GCJDSEOQRGDMCP-XXBNENTESA-N. The full InChI is InChI=1S/C25H31NO4S/c1-6-7-16-11-18-22(31-16)13-26-19-9-8-15-10-20(30-24(28)25(3,4)5)21(29-14(2)27)12-17(15)23(18)19/h10-12,19,23,26H,6-9,13H2,1-5H3/t19-,23+/m1/s1.
What are the key properties of [(1S,10R)-4-acetyloxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-5-yl] 2,2-dimethylpropanoate?
[(1S,10R)-4-acetyloxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-5-yl] 2,2-dimethylpropanoate has a molecular weight of 441.59 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,10R)-4-acetyloxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-5-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10238337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).