[(1R,13S,14S,24R,25S,34S,41R)-19,39-diamino-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] (Z)-2-(ethylaminomethyl)but-2-enoate

C48H57N5O9 — CID 163147889

About [(1R,13S,14S,24R,25S,34S,41R)-19,39-diamino-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] (Z)-2-(ethylaminomethyl)but-2-enoate

[(1R,13S,14S,24R,25S,34S,41R)-19,39-diamino-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] (Z)-2-(ethylaminomethyl)but-2-enoate (PubChem CID 163147889) has the molecular formula C48H57N5O9 and a molecular weight of 848.01 g/mol. Its IUPAC name is [(1R,13S,14S,24R,25S,34S,41R)-19,39-diamino-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] (Z)-2-(ethylaminomethyl)but-2-enoate.

Molecular Properties

• Compound Name: [(1R,13S,14S,24R,25S,34S,41R)-19,39-diamino-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] (Z)-2-(ethylaminomethyl)but-2-enoate
• PubChem CID: 163147889
• Molecular Formula: C48H57N5O9
• Molecular Weight: 848.01 g/mol
• Exact Mass: 847.42
• IUPAC Name: [(1R,13S,14S,24R,25S,34S,41R)-19,39-diamino-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] (Z)-2-(ethylaminomethyl)but-2-enoate
• SMILES: C/C=C(/CNCC)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@H]2C4=CCNC(N)=C4[C@@H](CCc4ccc(O)cc4[C@H]2CO)[C@H]2CCC4=CC(N)NC=C4C[C@@H]2[C@]1(C)O3
• InChI: InChI=1S/C48H57N5O9/c1-4-23(19-51-5-2)47(59)61-37-18-33-43(58)41-36(57)17-28(21-54)60-45(41)42-39-31-12-13-52-46(50)40(31)30(11-7-24-6-9-27(56)16-32(24)34(39)22-55)29-10-8-25-15-38(49)53-20-26(25)14-35(29)48(37,3)62-44(33)42/h4,6,9,12,15-17,20,29-30,34-35,37-39,51-56,58H,5,7-8,10-11,13-14,18-19,21-22,49-50H2,1-3H3/b23-4-/t29-,30+,34-,35+,37-,38?,39+,48+/m1/s1
• InChIKey: MGAIDVDTRULIHE-IXHKREAFSA-N
• XLogP: 4.11
• TPSA: 234.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.01
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,13S,14S,24R,25S,34S,41R)-19,39-diamino-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] (Z)-2-(ethylaminomethyl)but-2-enoate?

The IUPAC name of [(1R,13S,14S,24R,25S,34S,41R)-19,39-diamino-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] (Z)-2-(ethylaminomethyl)but-2-enoate (CID 163147889) is [(1R,13S,14S,24R,25S,34S,41R)-19,39-diamino-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] (Z)-2-(ethylaminomethyl)but-2-enoate.

What is the SMILES notation for [(1R,13S,14S,24R,25S,34S,41R)-19,39-diamino-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] (Z)-2-(ethylaminomethyl)but-2-enoate?

The canonical SMILES for [(1R,13S,14S,24R,25S,34S,41R)-19,39-diamino-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] (Z)-2-(ethylaminomethyl)but-2-enoate is C/C=C(/CNCC)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@H]2C4=CCNC(N)=C4[C@@H](CCc4ccc(O)cc4[C@H]2CO)[C@H]2CCC4=CC(N)NC=C4C[C@@H]2[C@]1(C)O3.

What is the InChIKey of [(1R,13S,14S,24R,25S,34S,41R)-19,39-diamino-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] (Z)-2-(ethylaminomethyl)but-2-enoate?

The InChIKey is MGAIDVDTRULIHE-IXHKREAFSA-N. The full InChI is InChI=1S/C48H57N5O9/c1-4-23(19-51-5-2)47(59)61-37-18-33-43(58)41-36(57)17-28(21-54)60-45(41)42-39-31-12-13-52-46(50)40(31)30(11-7-24-6-9-27(56)16-32(24)34(39)22-55)29-10-8-25-15-38(49)53-20-26(25)14-35(29)48(37,3)62-44(33)42/h4,6,9,12,15-17,20,29-30,34-35,37-39,51-56,58H,5,7-8,10-11,13-14,18-19,21-22,49-50H2,1-3H3/b23-4-/t29-,30+,34-,35+,37-,38?,39+,48+/m1/s1.

What are the key properties of [(1R,13S,14S,24R,25S,34S,41R)-19,39-diamino-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] (Z)-2-(ethylaminomethyl)but-2-enoate?

[(1R,13S,14S,24R,25S,34S,41R)-19,39-diamino-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] (Z)-2-(ethylaminomethyl)but-2-enoate has a molecular weight of 848.01 g/mol, XLogP of 4.11, 7 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13S,14S,24R,25S,34S,41R)-19,39-diamino-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] (Z)-2-(ethylaminomethyl)but-2-enoate is sourced from PubChem (CID 163147889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).