[(1R,3R,11S,12R,14S,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-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-26-yl] 3-phenylprop-2-enoate

C42H43N3O11S — CID 58843754

About [(1R,3R,11S,12R,14S,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-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-26-yl] 3-phenylprop-2-enoate

[(1R,3R,11S,12R,14S,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-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-26-yl] 3-phenylprop-2-enoate (PubChem CID 58843754) has the molecular formula C42H43N3O11S and a molecular weight of 797.88 g/mol. Its IUPAC name is [(1R,3R,11S,12R,14S,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-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-26-yl] 3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(1R,3R,11S,12R,14S,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-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-26-yl] 3-phenylprop-2-enoate
• PubChem CID: 58843754
• Molecular Formula: C42H43N3O11S
• Molecular Weight: 797.88 g/mol
• Exact Mass: 797.26
• IUPAC Name: [(1R,3R,11S,12R,14S,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-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-26-yl] 3-phenylprop-2-enoate
• SMILES: COCOc1c(OC)c(C)cc2c1[C@@H]1C3[C@@H]4SC[C@H](OC(=O)C=Cc5ccccc5)C(=O)OC[C@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C
• InChI: InChI=1S/C42H43N3O11S/c1-21-14-25-15-26-27(16-43)45-28-17-51-42(48)29(56-30(47)13-12-24-10-8-7-9-11-24)18-57-41(33-32(28)40-38(53-20-54-40)22(2)37(33)55-23(3)46)35(45)34(44(26)4)31(25)39(36(21)50-6)52-19-49-5/h7-14,26-29,34-35,41H,15,17-20H2,1-6H3/t26-,27-,28+,29-,34+,35?,41+/m0/s1
• InChIKey: RVZMKRFXTNMFGL-DNKYQWDSSA-N
• XLogP: 5.13
• TPSA: 155.32 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.88
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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,12R,14S,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-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-26-yl] 3-phenylprop-2-enoate?

The IUPAC name of [(1R,3R,11S,12R,14S,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-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-26-yl] 3-phenylprop-2-enoate (CID 58843754) is [(1R,3R,11S,12R,14S,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-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-26-yl] 3-phenylprop-2-enoate.

What is the SMILES notation for [(1R,3R,11S,12R,14S,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-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-26-yl] 3-phenylprop-2-enoate?

The canonical SMILES for [(1R,3R,11S,12R,14S,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-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-26-yl] 3-phenylprop-2-enoate is COCOc1c(OC)c(C)cc2c1[C@@H]1C3[C@@H]4SC[C@H](OC(=O)C=Cc5ccccc5)C(=O)OC[C@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C.

What is the InChIKey of [(1R,3R,11S,12R,14S,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-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-26-yl] 3-phenylprop-2-enoate?

The InChIKey is RVZMKRFXTNMFGL-DNKYQWDSSA-N. The full InChI is InChI=1S/C42H43N3O11S/c1-21-14-25-15-26-27(16-43)45-28-17-51-42(48)29(56-30(47)13-12-24-10-8-7-9-11-24)18-57-41(33-32(28)40-38(53-20-54-40)22(2)37(33)55-23(3)46)35(45)34(44(26)4)31(25)39(36(21)50-6)52-19-49-5/h7-14,26-29,34-35,41H,15,17-20H2,1-6H3/t26-,27-,28+,29-,34+,35?,41+/m0/s1.

What are the key properties of [(1R,3R,11S,12R,14S,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-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-26-yl] 3-phenylprop-2-enoate?

[(1R,3R,11S,12R,14S,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-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-26-yl] 3-phenylprop-2-enoate has a molecular weight of 797.88 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11S,12R,14S,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-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-26-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 58843754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).