[(1S,13S,14S,24S,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-methylbut-2-enoate

C46H48N4O9 — CID 163020264

About [(1S,13S,14S,24S,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-methylbut-2-enoate

[(1S,13S,14S,24S,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-methylbut-2-enoate (PubChem CID 163020264) has the molecular formula C46H48N4O9 and a molecular weight of 800.91 g/mol. Its IUPAC name is [(1S,13S,14S,24S,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-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1S,13S,14S,24S,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-methylbut-2-enoate
• PubChem CID: 163020264
• Molecular Formula: C46H48N4O9
• Molecular Weight: 800.91 g/mol
• Exact Mass: 800.34
• IUPAC Name: [(1S,13S,14S,24S,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-methylbut-2-enoate
• SMILES: C/C=C(/C)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/C46H48N4O9/c1-4-21(2)45(56)58-35-17-31-41(55)39-34(54)16-26(19-51)57-43(39)40-37-29-11-12-49-44(48)38(29)28(10-6-22-5-8-25(53)15-30(22)32(37)20-52)27-9-7-23-14-36(47)50-18-24(23)13-33(27)46(35,3)59-42(31)40/h4-5,8,11-12,14-16,18,27-28,32-33,35,37,51-53,55H,6-7,9-10,13,17,19-20H2,1-3H3,(H2,47,50)(H2,48,49)/b21-4-/t27-,28-,32+,33-,35+,37+,46-/m0/s1
• InChIKey: MTVKLGPDVQEOCX-YOLDOFCJSA-N
• XLogP: 5.60
• TPSA: 224.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	800.91
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,13S,14S,24S,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-methylbut-2-enoate?

The IUPAC name of [(1S,13S,14S,24S,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-methylbut-2-enoate (CID 163020264) is [(1S,13S,14S,24S,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-methylbut-2-enoate.

What is the SMILES notation for [(1S,13S,14S,24S,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-methylbut-2-enoate?

The canonical SMILES for [(1S,13S,14S,24S,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-methylbut-2-enoate is C/C=C(/C)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 [(1S,13S,14S,24S,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-methylbut-2-enoate?

The InChIKey is MTVKLGPDVQEOCX-YOLDOFCJSA-N. The full InChI is InChI=1S/C46H48N4O9/c1-4-21(2)45(56)58-35-17-31-41(55)39-34(54)16-26(19-51)57-43(39)40-37-29-11-12-49-44(48)38(29)28(10-6-22-5-8-25(53)15-30(22)32(37)20-52)27-9-7-23-14-36(47)50-18-24(23)13-33(27)46(35,3)59-42(31)40/h4-5,8,11-12,14-16,18,27-28,32-33,35,37,51-53,55H,6-7,9-10,13,17,19-20H2,1-3H3,(H2,47,50)(H2,48,49)/b21-4-/t27-,28-,32+,33-,35+,37+,46-/m0/s1.

What are the key properties of [(1S,13S,14S,24S,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-methylbut-2-enoate?

[(1S,13S,14S,24S,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-methylbut-2-enoate has a molecular weight of 800.91 g/mol, XLogP of 5.60, 4 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,13S,14S,24S,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-methylbut-2-enoate is sourced from PubChem (CID 163020264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).