[(1S,2R,3R,11S,12S,14R)-26-(hexadecanoylamino)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate

C46H65N3O10S — CID 11650819

About [(1S,2R,3R,11S,12S,14R)-26-(hexadecanoylamino)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate

[(1S,2R,3R,11S,12S,14R)-26-(hexadecanoylamino)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate (PubChem CID 11650819) has the molecular formula C46H65N3O10S and a molecular weight of 852.10 g/mol. Its IUPAC name is [(1S,2R,3R,11S,12S,14R)-26-(hexadecanoylamino)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2R,3R,11S,12S,14R)-26-(hexadecanoylamino)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
• PubChem CID: 11650819
• Molecular Formula: C46H65N3O10S
• Molecular Weight: 852.10 g/mol
• Exact Mass: 851.44
• IUPAC Name: [(1S,2R,3R,11S,12S,14R)-26-(hexadecanoylamino)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
• SMILES: CCCCCCCCCCCCCCCC(=O)NC1CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4
• InChI: InChI=1S/C46H65N3O10S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33(51)47-30-24-60-44-36-35(43-42(57-25-58-43)27(3)41(36)59-28(4)50)32(23-56-46(30)54)49-38(44)37-34-29(22-31(45(49)53)48(37)5)21-26(2)40(55-6)39(34)52/h21,30-32,37-38,44-45,52-53H,7-20,22-25H2,1-6H3,(H,47,51)/t30?,31-,32-,37+,38+,44-,45-/m0/s1
• InChIKey: XNQRFNXXYSUXOZ-WFYBOWSLSA-N
• XLogP: 7.62
• TPSA: 156.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.10
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,11S,12S,14R)-26-(hexadecanoylamino)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate?

The IUPAC name of [(1S,2R,3R,11S,12S,14R)-26-(hexadecanoylamino)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate (CID 11650819) is [(1S,2R,3R,11S,12S,14R)-26-(hexadecanoylamino)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate.

What is the SMILES notation for [(1S,2R,3R,11S,12S,14R)-26-(hexadecanoylamino)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate?

The canonical SMILES for [(1S,2R,3R,11S,12S,14R)-26-(hexadecanoylamino)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate is CCCCCCCCCCCCCCCC(=O)NC1CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4.

What is the InChIKey of [(1S,2R,3R,11S,12S,14R)-26-(hexadecanoylamino)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate?

The InChIKey is XNQRFNXXYSUXOZ-WFYBOWSLSA-N. The full InChI is InChI=1S/C46H65N3O10S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33(51)47-30-24-60-44-36-35(43-42(57-25-58-43)27(3)41(36)59-28(4)50)32(23-56-46(30)54)49-38(44)37-34-29(22-31(45(49)53)48(37)5)21-26(2)40(55-6)39(34)52/h21,30-32,37-38,44-45,52-53H,7-20,22-25H2,1-6H3,(H,47,51)/t30?,31-,32-,37+,38+,44-,45-/m0/s1.

What are the key properties of [(1S,2R,3R,11S,12S,14R)-26-(hexadecanoylamino)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate?

[(1S,2R,3R,11S,12S,14R)-26-(hexadecanoylamino)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate has a molecular weight of 852.10 g/mol, XLogP of 7.62, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,11S,12S,14R)-26-(hexadecanoylamino)-5,12-dihydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate is sourced from PubChem (CID 11650819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).