[(1S,4R,20S,21S,26S,41R)-9-amino-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-21-(3-methylbutylamino)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,9,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate

C50H56N4O7 — CID 162792423

About [(1S,4R,20S,21S,26S,41R)-9-amino-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-21-(3-methylbutylamino)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,9,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate

[(1S,4R,20S,21S,26S,41R)-9-amino-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-21-(3-methylbutylamino)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,9,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate (PubChem CID 162792423) has the molecular formula C50H56N4O7 and a molecular weight of 825.02 g/mol. Its IUPAC name is [(1S,4R,20S,21S,26S,41R)-9-amino-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-21-(3-methylbutylamino)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,9,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1S,4R,20S,21S,26S,41R)-9-amino-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-21-(3-methylbutylamino)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,9,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate
• PubChem CID: 162792423
• Molecular Formula: C50H56N4O7
• Molecular Weight: 825.02 g/mol
• Exact Mass: 824.41
• IUPAC Name: [(1S,4R,20S,21S,26S,41R)-9-amino-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-21-(3-methylbutylamino)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,9,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate
• SMILES: CNC[C@@H]1Oc2c(O)cc3c(c2C=C[C@@H]1NCCC(C)C)[C@H]1Oc2c(ccc4c2[C@]2(CC[C@@H](Cc5ccc(N)nc5C#CC3)C2)Cc2cc(O)cc(OC)c2-4)[C@@H]1COC(C)=O
• InChI: InChI=1S/C50H56N4O7/c1-27(2)16-18-53-39-13-12-36-45-31(21-40(57)47(36)60-42(39)25-52-4)7-6-8-38-30(9-14-43(51)54-38)19-29-15-17-50(23-29)24-32-20-33(56)22-41(58-5)44(32)35-11-10-34-37(26-59-28(3)55)48(45)61-49(34)46(35)50/h9-14,20-22,27,29,37,39,42,48,52-53,56-57H,7,15-19,23-26H2,1-5H3,(H2,51,54)/t29-,37-,39-,42-,48-,50-/m0/s1
• InChIKey: CJSPZQZLQLPIIC-RHAOPCQMSA-N
• XLogP: 7.27
• TPSA: 157.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.02
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,20S,21S,26S,41R)-9-amino-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-21-(3-methylbutylamino)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,9,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate?

The IUPAC name of [(1S,4R,20S,21S,26S,41R)-9-amino-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-21-(3-methylbutylamino)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,9,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate (CID 162792423) is [(1S,4R,20S,21S,26S,41R)-9-amino-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-21-(3-methylbutylamino)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,9,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate.

What is the SMILES notation for [(1S,4R,20S,21S,26S,41R)-9-amino-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-21-(3-methylbutylamino)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,9,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate?

The canonical SMILES for [(1S,4R,20S,21S,26S,41R)-9-amino-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-21-(3-methylbutylamino)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,9,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate is CNC[C@@H]1Oc2c(O)cc3c(c2C=C[C@@H]1NCCC(C)C)[C@H]1Oc2c(ccc4c2[C@]2(CC[C@@H](Cc5ccc(N)nc5C#CC3)C2)Cc2cc(O)cc(OC)c2-4)[C@@H]1COC(C)=O.

What is the InChIKey of [(1S,4R,20S,21S,26S,41R)-9-amino-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-21-(3-methylbutylamino)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,9,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate?

The InChIKey is CJSPZQZLQLPIIC-RHAOPCQMSA-N. The full InChI is InChI=1S/C50H56N4O7/c1-27(2)16-18-53-39-13-12-36-45-31(21-40(57)47(36)60-42(39)25-52-4)7-6-8-38-30(9-14-43(51)54-38)19-29-15-17-50(23-29)24-32-20-33(56)22-41(58-5)44(32)35-11-10-34-37(26-59-28(3)55)48(45)61-49(34)46(35)50/h9-14,20-22,27,29,37,39,42,48,52-53,56-57H,7,15-19,23-26H2,1-5H3,(H2,51,54)/t29-,37-,39-,42-,48-,50-/m0/s1.

What are the key properties of [(1S,4R,20S,21S,26S,41R)-9-amino-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-21-(3-methylbutylamino)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,9,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate?

[(1S,4R,20S,21S,26S,41R)-9-amino-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-21-(3-methylbutylamino)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,9,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate has a molecular weight of 825.02 g/mol, XLogP of 7.27, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,20S,21S,26S,41R)-9-amino-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-21-(3-methylbutylamino)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,9,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate is sourced from PubChem (CID 162792423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).