[(1R,13S,14S,21R,28S,29S,38R,45R)-43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxo-4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,18,24,32(37),33,35,39(44),40,42-tridecaen-45-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate

C52H59N5O9 — CID 162797515

About [(1R,13S,14S,21R,28S,29S,38R,45R)-43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxo-4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,18,24,32(37),33,35,39(44),40,42-tridecaen-45-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate

[(1R,13S,14S,21R,28S,29S,38R,45R)-43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxo-4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,18,24,32(37),33,35,39(44),40,42-tridecaen-45-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate (PubChem CID 162797515) has the molecular formula C52H59N5O9 and a molecular weight of 898.07 g/mol. Its IUPAC name is [(1R,13S,14S,21R,28S,29S,38R,45R)-43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxo-4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,18,24,32(37),33,35,39(44),40,42-tridecaen-45-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate.

Molecular Properties

• Compound Name: [(1R,13S,14S,21R,28S,29S,38R,45R)-43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxo-4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,18,24,32(37),33,35,39(44),40,42-tridecaen-45-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate
• PubChem CID: 162797515
• Molecular Formula: C52H59N5O9
• Molecular Weight: 898.07 g/mol
• Exact Mass: 897.43
• IUPAC Name: [(1R,13S,14S,21R,28S,29S,38R,45R)-43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxo-4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,18,24,32(37),33,35,39(44),40,42-tridecaen-45-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate
• SMILES: C/C=C(/CCNC)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]2CCc4c(cnc5c4CC[C@@H](C)N5)C[C@@H]2[C@]1(C)O3
• InChI: InChI=1S/C52H59N5O9/c1-5-26(14-16-54-4)51(63)65-41-21-37-46(62)44-40(61)20-30(23-58)64-48(44)45-42-35-15-17-55-49(53)43(35)33(11-8-27-7-9-29(60)19-36(27)38(42)24-59)32-13-12-31-28(18-39(32)52(41,3)66-47(37)45)22-56-50-34(31)10-6-25(2)57-50/h5,7,9,15,17,19-20,22,25,32-33,38-39,41-42,54,58-60,62H,6,8,10-14,16,18,21,23-24H2,1-4H3,(H2,53,55)(H,56,57)/b26-5-/t25-,32+,33+,38+,39+,41-,42+,52+/m1/s1
• InChIKey: DGPIJHKXZPFRBO-QUAFDACOSA-N
• XLogP: 6.35
• TPSA: 222.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	898.07
LogP ≤ 5	6.35
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,21R,28S,29S,38R,45R)-43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxo-4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,18,24,32(37),33,35,39(44),40,42-tridecaen-45-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate?

The IUPAC name of [(1R,13S,14S,21R,28S,29S,38R,45R)-43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxo-4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,18,24,32(37),33,35,39(44),40,42-tridecaen-45-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate (CID 162797515) is [(1R,13S,14S,21R,28S,29S,38R,45R)-43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxo-4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,18,24,32(37),33,35,39(44),40,42-tridecaen-45-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate.

What is the SMILES notation for [(1R,13S,14S,21R,28S,29S,38R,45R)-43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxo-4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,18,24,32(37),33,35,39(44),40,42-tridecaen-45-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate?

The canonical SMILES for [(1R,13S,14S,21R,28S,29S,38R,45R)-43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxo-4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,18,24,32(37),33,35,39(44),40,42-tridecaen-45-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate is C/C=C(/CCNC)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]2CCc4c(cnc5c4CC[C@@H](C)N5)C[C@@H]2[C@]1(C)O3.

What is the InChIKey of [(1R,13S,14S,21R,28S,29S,38R,45R)-43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxo-4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,18,24,32(37),33,35,39(44),40,42-tridecaen-45-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate?

The InChIKey is DGPIJHKXZPFRBO-QUAFDACOSA-N. The full InChI is InChI=1S/C52H59N5O9/c1-5-26(14-16-54-4)51(63)65-41-21-37-46(62)44-40(61)20-30(23-58)64-48(44)45-42-35-15-17-55-49(53)43(35)33(11-8-27-7-9-29(60)19-36(27)38(42)24-59)32-13-12-31-28(18-39(32)52(41,3)66-47(37)45)22-56-50-34(31)10-6-25(2)57-50/h5,7,9,15,17,19-20,22,25,32-33,38-39,41-42,54,58-60,62H,6,8,10-14,16,18,21,23-24H2,1-4H3,(H2,53,55)(H,56,57)/b26-5-/t25-,32+,33+,38+,39+,41-,42+,52+/m1/s1.

What are the key properties of [(1R,13S,14S,21R,28S,29S,38R,45R)-43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxo-4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,18,24,32(37),33,35,39(44),40,42-tridecaen-45-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate?

[(1R,13S,14S,21R,28S,29S,38R,45R)-43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxo-4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,18,24,32(37),33,35,39(44),40,42-tridecaen-45-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate has a molecular weight of 898.07 g/mol, XLogP of 6.35, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13S,14S,21R,28S,29S,38R,45R)-43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxo-4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,18,24,32(37),33,35,39(44),40,42-tridecaen-45-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate is sourced from PubChem (CID 162797515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).