[(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-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;1-methylpyridin-1-ium-4-carbaldehyde

C40H44N5O9S+ — CID 90957913

About [(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-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;1-methylpyridin-1-ium-4-carbaldehyde

[(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-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;1-methylpyridin-1-ium-4-carbaldehyde (PubChem CID 90957913) has the molecular formula C40H44N5O9S+ and a molecular weight of 770.88 g/mol. Its IUPAC name is [(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-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;1-methylpyridin-1-ium-4-carbaldehyde.

Molecular Properties

• Compound Name: [(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-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;1-methylpyridin-1-ium-4-carbaldehyde
• PubChem CID: 90957913
• Molecular Formula: C40H44N5O9S+
• Molecular Weight: 770.88 g/mol
• Exact Mass: 770.29
• IUPAC Name: [(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-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;1-methylpyridin-1-ium-4-carbaldehyde
• SMILES: C=CCN1[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]1[C@H](C#N)N1C2[C@@H]2SCC(N)C(=O)OC[C@H]1c1c3c(c(C)c(OC(C)=O)c12)OCO3.C[n+]1ccc(C=O)cc1
• InChI: InChI=1S/C33H36N4O8S.C7H8NO/c1-6-7-36-19-9-17-8-14(2)28(41-5)27(39)22(17)25(36)26-32-24-23(31-30(43-13-44-31)15(3)29(24)45-16(4)38)21(37(26)20(19)10-34)11-42-33(40)18(35)12-46-32;1-8-4-2-7(6-9)3-5-8/h6,8,18-21,25-26,32,39H,1,7,9,11-13,35H2,2-5H3;2-6H,1H3/q;+1/t18?,19-,20-,21-,25+,26?,32+;/m0./s1
• InChIKey: AXHSWCJVPSWZGM-DUMBJQRKSA-N
• XLogP: 3.44
• TPSA: 177.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.88
LogP ≤ 5	3.44
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-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;1-methylpyridin-1-ium-4-carbaldehyde?

The IUPAC name of [(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-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;1-methylpyridin-1-ium-4-carbaldehyde (CID 90957913) is [(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-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;1-methylpyridin-1-ium-4-carbaldehyde.

What is the SMILES notation for [(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-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;1-methylpyridin-1-ium-4-carbaldehyde?

The canonical SMILES for [(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-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;1-methylpyridin-1-ium-4-carbaldehyde is C=CCN1[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]1[C@H](C#N)N1C2[C@@H]2SCC(N)C(=O)OC[C@H]1c1c3c(c(C)c(OC(C)=O)c12)OCO3.C[n+]1ccc(C=O)cc1.

What is the InChIKey of [(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-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;1-methylpyridin-1-ium-4-carbaldehyde?

The InChIKey is AXHSWCJVPSWZGM-DUMBJQRKSA-N. The full InChI is InChI=1S/C33H36N4O8S.C7H8NO/c1-6-7-36-19-9-17-8-14(2)28(41-5)27(39)22(17)25(36)26-32-24-23(31-30(43-13-44-31)15(3)29(24)45-16(4)38)21(37(26)20(19)10-34)11-42-33(40)18(35)12-46-32;1-8-4-2-7(6-9)3-5-8/h6,8,18-21,25-26,32,39H,1,7,9,11-13,35H2,2-5H3;2-6H,1H3/q;+1/t18?,19-,20-,21-,25+,26?,32+;/m0./s1.

What are the key properties of [(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-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;1-methylpyridin-1-ium-4-carbaldehyde?

[(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-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;1-methylpyridin-1-ium-4-carbaldehyde has a molecular weight of 770.88 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11S,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enyl-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;1-methylpyridin-1-ium-4-carbaldehyde is sourced from PubChem (CID 90957913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).