[(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),5,9,16,18,20,28(33),29,31,35(40),36,38-tridecaen-41-yl] (Z)-2-(ethylaminomethyl)but-2-enoate

C48H53N5O9 — CID 163006395

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),5,9,16,18,20,28(33),29,31,35(40),36,38-tridecaen-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),5,9,16,18,20,28(33),29,31,35(40),36,38-tridecaen-41-yl] (Z)-2-(ethylaminomethyl)but-2-enoate (PubChem CID 163006395) has the molecular formula C48H53N5O9 and a molecular weight of 843.98 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),5,9,16,18,20,28(33),29,31,35(40),36,38-tridecaen-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),5,9,16,18,20,28(33),29,31,35(40),36,38-tridecaen-41-yl] (Z)-2-(ethylaminomethyl)but-2-enoate
• PubChem CID: 163006395
• Molecular Formula: C48H53N5O9
• Molecular Weight: 843.98 g/mol
• Exact Mass: 843.38
• 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),5,9,16,18,20,28(33),29,31,35(40),36,38-tridecaen-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]2c4ccnc(N)c4[C@@H](CCc4ccc(O)cc4[C@H]2CO)[C@H]2CCc4cc(N)ncc4C[C@@H]2[C@]1(C)O3
• InChI: InChI=1S/C48H53N5O9/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/h4,6,9,12-13,15-17,20,29-30,34-35,37,39,51,54-56,58H,5,7-8,10-11,14,18-19,21-22H2,1-3H3,(H2,49,53)(H2,50,52)/b23-4-/t29-,30+,34-,35+,37-,39+,48+/m1/s1
• InChIKey: XFQDJOIBRYBSOP-NJHFWXPLSA-N
• XLogP: 5.18
• TPSA: 236.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	843.98
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	7
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),5,9,16,18,20,28(33),29,31,35(40),36,38-tridecaen-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),5,9,16,18,20,28(33),29,31,35(40),36,38-tridecaen-41-yl] (Z)-2-(ethylaminomethyl)but-2-enoate (CID 163006395) 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),5,9,16,18,20,28(33),29,31,35(40),36,38-tridecaen-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),5,9,16,18,20,28(33),29,31,35(40),36,38-tridecaen-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),5,9,16,18,20,28(33),29,31,35(40),36,38-tridecaen-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]2c4ccnc(N)c4[C@@H](CCc4ccc(O)cc4[C@H]2CO)[C@H]2CCc4cc(N)ncc4C[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),5,9,16,18,20,28(33),29,31,35(40),36,38-tridecaen-41-yl] (Z)-2-(ethylaminomethyl)but-2-enoate?

The InChIKey is XFQDJOIBRYBSOP-NJHFWXPLSA-N. The full InChI is InChI=1S/C48H53N5O9/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/h4,6,9,12-13,15-17,20,29-30,34-35,37,39,51,54-56,58H,5,7-8,10-11,14,18-19,21-22H2,1-3H3,(H2,49,53)(H2,50,52)/b23-4-/t29-,30+,34-,35+,37-,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),5,9,16,18,20,28(33),29,31,35(40),36,38-tridecaen-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),5,9,16,18,20,28(33),29,31,35(40),36,38-tridecaen-41-yl] (Z)-2-(ethylaminomethyl)but-2-enoate has a molecular weight of 843.98 g/mol, XLogP of 5.18, 7 rotatable bonds, 7 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),5,9,16,18,20,28(33),29,31,35(40),36,38-tridecaen-41-yl] (Z)-2-(ethylaminomethyl)but-2-enoate is sourced from PubChem (CID 163006395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).