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

C20H23NO3S — CID 10406061

IUPAC[(1S,10R)-5-hydroxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-4-yl] acetate
SMILESCCCc1cc2c(s1)CN[C@@H]1CCc3cc(O)c(OC(C)=O)cc3[C@@H]21
InChIInChI=1S/C20H23NO3S/c1-3-4-13-8-15-19(25-13)10-21-16-6-5-12-7-17(23)18(24-11(2)22)9-14(12)20(15)16/h7-9,16,20-21,23H,3-6,10H2,1-2H3/t16-,20+/m1/s1
InChIKeyNJUODYIUKFWHNA-UZLBHIALSA-N
MW357.48 g/mol
LogP3.88
Rot. Bonds3

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

[(1S,10R)-5-hydroxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-4-yl] acetate (PubChem CID 10406061) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is [(1S,10R)-5-hydroxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-4-yl] acetate.

Molecular Properties

Compound Name[(1S,10R)-5-hydroxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-4-yl] acetate
PubChem CID10406061
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name[(1S,10R)-5-hydroxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-4-yl] acetate
SMILESCCCc1cc2c(s1)CN[C@@H]1CCc3cc(O)c(OC(C)=O)cc3[C@@H]21
InChIInChI=1S/C20H23NO3S/c1-3-4-13-8-15-19(25-13)10-21-16-6-5-12-7-17(23)18(24-11(2)22)9-14(12)20(15)16/h7-9,16,20-21,23H,3-6,10H2,1-2H3/t16-,20+/m1/s1
InChIKeyNJUODYIUKFWHNA-UZLBHIALSA-N
XLogP3.88
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,10R)-5-hydroxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-4-yl] acetate?
The IUPAC name of [(1S,10R)-5-hydroxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-4-yl] acetate (CID 10406061) is [(1S,10R)-5-hydroxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-4-yl] acetate.
What is the SMILES notation for [(1S,10R)-5-hydroxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-4-yl] acetate?
The canonical SMILES for [(1S,10R)-5-hydroxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-4-yl] acetate is CCCc1cc2c(s1)CN[C@@H]1CCc3cc(O)c(OC(C)=O)cc3[C@@H]21.
What is the InChIKey of [(1S,10R)-5-hydroxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-4-yl] acetate?
The InChIKey is NJUODYIUKFWHNA-UZLBHIALSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-3-4-13-8-15-19(25-13)10-21-16-6-5-12-7-17(23)18(24-11(2)22)9-14(12)20(15)16/h7-9,16,20-21,23H,3-6,10H2,1-2H3/t16-,20+/m1/s1.
What are the key properties of [(1S,10R)-5-hydroxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-4-yl] acetate?
[(1S,10R)-5-hydroxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-4-yl] acetate has a molecular weight of 357.48 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,10R)-5-hydroxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-4-yl] acetate is sourced from PubChem (CID 10406061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).