[(1R,2R,3R,13R,15R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-27,28-dioxo-18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,12.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaen-23-yl] acetate

C32H31N3O9S — CID 155217522

IUPAC[(1R,2R,3R,13R,15R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-27,28-dioxo-18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,12.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaen-23-yl] acetate
SMILESCOc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@@H]4SCC(=O)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)C3CC2(C)N31
InChIInChI=1S/C32H31N3O9S/c1-12-6-15-20(25(38)26(12)40-5)23-24-30-22-21(29-28(42-11-43-29)13(2)27(22)44-14(3)36)18(9-41-31(39)19(37)10-45-30)34(24)17(8-33)16-7-32(15,4)35(16)23/h6,16-18,23-24,30,38H,7,9-11H2,1-5H3/t16?,17-,18-,23+,24+,30+,32?/m0/s1
InChIKeyHKOHNXFWPSFDSX-HKNUULOISA-N
MW633.68 g/mol
LogP3.25
Rot. Bonds2

About [(1R,2R,3R,13R,15R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-27,28-dioxo-18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,12.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaen-23-yl] acetate

[(1R,2R,3R,13R,15R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-27,28-dioxo-18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,12.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaen-23-yl] acetate (PubChem CID 155217522) has the molecular formula C32H31N3O9S and a molecular weight of 633.68 g/mol. Its IUPAC name is [(1R,2R,3R,13R,15R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-27,28-dioxo-18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,12.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaen-23-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,13R,15R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-27,28-dioxo-18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,12.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaen-23-yl] acetate
PubChem CID155217522
Molecular FormulaC32H31N3O9S
Molecular Weight633.68 g/mol
Exact Mass633.18
IUPAC Name[(1R,2R,3R,13R,15R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-27,28-dioxo-18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,12.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaen-23-yl] acetate
SMILESCOc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@@H]4SCC(=O)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)C3CC2(C)N31
InChIInChI=1S/C32H31N3O9S/c1-12-6-15-20(25(38)26(12)40-5)23-24-30-22-21(29-28(42-11-43-29)13(2)27(22)44-14(3)36)18(9-41-31(39)19(37)10-45-30)34(24)17(8-33)16-7-32(15,4)35(16)23/h6,16-18,23-24,30,38H,7,9-11H2,1-5H3/t16?,17-,18-,23+,24+,30+,32?/m0/s1
InChIKeyHKOHNXFWPSFDSX-HKNUULOISA-N
XLogP3.25
TPSA147.86 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.68
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(1R,2R,3R,13R,15R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-27,28-dioxo-18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,12.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaen-23-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,13R,15R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-27,28-dioxo-18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,12.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaen-23-yl] acetate?
The IUPAC name of [(1R,2R,3R,13R,15R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-27,28-dioxo-18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,12.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaen-23-yl] acetate (CID 155217522) is [(1R,2R,3R,13R,15R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-27,28-dioxo-18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,12.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaen-23-yl] acetate.
What is the SMILES notation for [(1R,2R,3R,13R,15R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-27,28-dioxo-18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,12.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaen-23-yl] acetate?
The canonical SMILES for [(1R,2R,3R,13R,15R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-27,28-dioxo-18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,12.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaen-23-yl] acetate is COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@@H]4SCC(=O)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)C3CC2(C)N31.
What is the InChIKey of [(1R,2R,3R,13R,15R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-27,28-dioxo-18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,12.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaen-23-yl] acetate?
The InChIKey is HKOHNXFWPSFDSX-HKNUULOISA-N. The full InChI is InChI=1S/C32H31N3O9S/c1-12-6-15-20(25(38)26(12)40-5)23-24-30-22-21(29-28(42-11-43-29)13(2)27(22)44-14(3)36)18(9-41-31(39)19(37)10-45-30)34(24)17(8-33)16-7-32(15,4)35(16)23/h6,16-18,23-24,30,38H,7,9-11H2,1-5H3/t16?,17-,18-,23+,24+,30+,32?/m0/s1.
What are the key properties of [(1R,2R,3R,13R,15R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-27,28-dioxo-18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,12.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaen-23-yl] acetate?
[(1R,2R,3R,13R,15R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-27,28-dioxo-18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,12.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaen-23-yl] acetate has a molecular weight of 633.68 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,13R,15R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-27,28-dioxo-18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,12.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaen-23-yl] acetate is sourced from PubChem (CID 155217522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).