[(1R,3R,11S,25R)-21-acetyloxy-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxo-16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaen-25-yl] (E)-3-phenylprop-2-enoate

C39H40N2O11S — CID 146813453

About [(1R,3R,11S,25R)-21-acetyloxy-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxo-16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaen-25-yl] (E)-3-phenylprop-2-enoate

[(1R,3R,11S,25R)-21-acetyloxy-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxo-16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaen-25-yl] (E)-3-phenylprop-2-enoate (PubChem CID 146813453) has the molecular formula C39H40N2O11S and a molecular weight of 744.82 g/mol. Its IUPAC name is [(1R,3R,11S,25R)-21-acetyloxy-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxo-16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaen-25-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(1R,3R,11S,25R)-21-acetyloxy-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxo-16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaen-25-yl] (E)-3-phenylprop-2-enoate
• PubChem CID: 146813453
• Molecular Formula: C39H40N2O11S
• Molecular Weight: 744.82 g/mol
• Exact Mass: 744.24
• IUPAC Name: [(1R,3R,11S,25R)-21-acetyloxy-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxo-16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaen-25-yl] (E)-3-phenylprop-2-enoate
• SMILES: COc1c(C)cc2c(c1O)[C@@H]1C3[C@@H]4SC[C@H](OC(=O)/C=C/c5ccccc5)C(=O)OCC(c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@](O)(C2)CN1C
• InChI: InChI=1S/C39H40N2O11S/c1-19-13-23-14-39(46)17-40(4)30(27(23)32(44)33(19)47-5)31-37-29-28(36-35(49-18-50-36)20(2)34(29)51-21(3)42)24(41(31)39)15-48-38(45)25(16-53-37)52-26(43)12-11-22-9-7-6-8-10-22/h6-13,24-25,30-31,37,44,46H,14-18H2,1-5H3/b12-11+/t24?,25-,30+,31?,37+,39-/m0/s1
• InChIKey: SAPQEYRDIRPKOE-XUKNLRSOSA-N
• XLogP: 4.28
• TPSA: 153.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.82
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11S,25R)-21-acetyloxy-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxo-16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaen-25-yl] (E)-3-phenylprop-2-enoate?

The IUPAC name of [(1R,3R,11S,25R)-21-acetyloxy-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxo-16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaen-25-yl] (E)-3-phenylprop-2-enoate (CID 146813453) is [(1R,3R,11S,25R)-21-acetyloxy-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxo-16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaen-25-yl] (E)-3-phenylprop-2-enoate.

What is the SMILES notation for [(1R,3R,11S,25R)-21-acetyloxy-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxo-16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaen-25-yl] (E)-3-phenylprop-2-enoate?

The canonical SMILES for [(1R,3R,11S,25R)-21-acetyloxy-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxo-16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaen-25-yl] (E)-3-phenylprop-2-enoate is COc1c(C)cc2c(c1O)[C@@H]1C3[C@@H]4SC[C@H](OC(=O)/C=C/c5ccccc5)C(=O)OCC(c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@](O)(C2)CN1C.

What is the InChIKey of [(1R,3R,11S,25R)-21-acetyloxy-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxo-16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaen-25-yl] (E)-3-phenylprop-2-enoate?

The InChIKey is SAPQEYRDIRPKOE-XUKNLRSOSA-N. The full InChI is InChI=1S/C39H40N2O11S/c1-19-13-23-14-39(46)17-40(4)30(27(23)32(44)33(19)47-5)31-37-29-28(36-35(49-18-50-36)20(2)34(29)51-21(3)42)24(41(31)39)15-48-38(45)25(16-53-37)52-26(43)12-11-22-9-7-6-8-10-22/h6-13,24-25,30-31,37,44,46H,14-18H2,1-5H3/b12-11+/t24?,25-,30+,31?,37+,39-/m0/s1.

What are the key properties of [(1R,3R,11S,25R)-21-acetyloxy-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxo-16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaen-25-yl] (E)-3-phenylprop-2-enoate?

[(1R,3R,11S,25R)-21-acetyloxy-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxo-16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaen-25-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 744.82 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11S,25R)-21-acetyloxy-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-26-oxo-16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaen-25-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 146813453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).