[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),5,9,16,22,24,32(37),33,35,39,43-dodecaen-45-yl] 2-[1-hydroxy-3-[3-(hydroxymethyl)phenyl]cyclopentyl]but-2-enoate

C61H68N4O11 — CID 163135727

About [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),5,9,16,22,24,32(37),33,35,39,43-dodecaen-45-yl] 2-[1-hydroxy-3-[3-(hydroxymethyl)phenyl]cyclopentyl]but-2-enoate

[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),5,9,16,22,24,32(37),33,35,39,43-dodecaen-45-yl] 2-[1-hydroxy-3-[3-(hydroxymethyl)phenyl]cyclopentyl]but-2-enoate (PubChem CID 163135727) has the molecular formula C61H68N4O11 and a molecular weight of 1033.23 g/mol. Its IUPAC name is [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),5,9,16,22,24,32(37),33,35,39,43-dodecaen-45-yl] 2-[1-hydroxy-3-[3-(hydroxymethyl)phenyl]cyclopentyl]but-2-enoate.

Molecular Properties

• Compound Name: [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),5,9,16,22,24,32(37),33,35,39,43-dodecaen-45-yl] 2-[1-hydroxy-3-[3-(hydroxymethyl)phenyl]cyclopentyl]but-2-enoate
• PubChem CID: 163135727
• Molecular Formula: C61H68N4O11
• Molecular Weight: 1033.23 g/mol
• Exact Mass: 1032.49
• IUPAC Name: [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),5,9,16,22,24,32(37),33,35,39,43-dodecaen-45-yl] 2-[1-hydroxy-3-[3-(hydroxymethyl)phenyl]cyclopentyl]but-2-enoate
• SMILES: CC=C(C(=O)OC1Cc2c3c(c4oc(CO)cc(=O)c4c2O)C2C4=CCNC(N)=C4C(CCc4ccc(O)cc4C2CO)C2CCC4=C5C=CC(C)NC5NC=C4CC2C1(C)O3)C1(O)CCC(c2cccc(CO)c2)C1
• InChI: InChI=1S/C61H68N4O11/c1-4-46(61(73)18-16-34(25-61)33-7-5-6-31(20-33)27-66)59(72)75-49-24-44-54(71)52-48(70)23-37(28-67)74-56(52)53-50-42-17-19-63-57(62)51(42)40(13-10-32-9-11-36(69)22-43(32)45(50)29-68)39-15-14-38-35(21-47(39)60(49,3)76-55(44)53)26-64-58-41(38)12-8-30(2)65-58/h4-9,11-12,17,20,22-23,26,30,34,39-40,45,47,49-50,58,63-69,71,73H,10,13-16,18-19,21,24-25,27-29,62H2,1-3H3
• InChIKey: HWGFRWBSJROCBA-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 249.23 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1033.23
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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),5,9,16,22,24,32(37),33,35,39,43-dodecaen-45-yl] 2-[1-hydroxy-3-[3-(hydroxymethyl)phenyl]cyclopentyl]but-2-enoate?

The IUPAC name of [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),5,9,16,22,24,32(37),33,35,39,43-dodecaen-45-yl] 2-[1-hydroxy-3-[3-(hydroxymethyl)phenyl]cyclopentyl]but-2-enoate (CID 163135727) is [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),5,9,16,22,24,32(37),33,35,39,43-dodecaen-45-yl] 2-[1-hydroxy-3-[3-(hydroxymethyl)phenyl]cyclopentyl]but-2-enoate.

What is the SMILES notation for [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),5,9,16,22,24,32(37),33,35,39,43-dodecaen-45-yl] 2-[1-hydroxy-3-[3-(hydroxymethyl)phenyl]cyclopentyl]but-2-enoate?

The canonical SMILES for [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),5,9,16,22,24,32(37),33,35,39,43-dodecaen-45-yl] 2-[1-hydroxy-3-[3-(hydroxymethyl)phenyl]cyclopentyl]but-2-enoate is CC=C(C(=O)OC1Cc2c3c(c4oc(CO)cc(=O)c4c2O)C2C4=CCNC(N)=C4C(CCc4ccc(O)cc4C2CO)C2CCC4=C5C=CC(C)NC5NC=C4CC2C1(C)O3)C1(O)CCC(c2cccc(CO)c2)C1.

What is the InChIKey of [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),5,9,16,22,24,32(37),33,35,39,43-dodecaen-45-yl] 2-[1-hydroxy-3-[3-(hydroxymethyl)phenyl]cyclopentyl]but-2-enoate?

The InChIKey is HWGFRWBSJROCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H68N4O11/c1-4-46(61(73)18-16-34(25-61)33-7-5-6-31(20-33)27-66)59(72)75-49-24-44-54(71)52-48(70)23-37(28-67)74-56(52)53-50-42-17-19-63-57(62)51(42)40(13-10-32-9-11-36(69)22-43(32)45(50)29-68)39-15-14-38-35(21-47(39)60(49,3)76-55(44)53)26-64-58-41(38)12-8-30(2)65-58/h4-9,11-12,17,20,22-23,26,30,34,39-40,45,47,49-50,58,63-69,71,73H,10,13-16,18-19,21,24-25,27-29,62H2,1-3H3.

What are the key properties of [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),5,9,16,22,24,32(37),33,35,39,43-dodecaen-45-yl] 2-[1-hydroxy-3-[3-(hydroxymethyl)phenyl]cyclopentyl]but-2-enoate?

[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),5,9,16,22,24,32(37),33,35,39,43-dodecaen-45-yl] 2-[1-hydroxy-3-[3-(hydroxymethyl)phenyl]cyclopentyl]but-2-enoate has a molecular weight of 1033.23 g/mol, XLogP of 6.65, 7 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [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),5,9,16,22,24,32(37),33,35,39,43-dodecaen-45-yl] 2-[1-hydroxy-3-[3-(hydroxymethyl)phenyl]cyclopentyl]but-2-enoate is sourced from PubChem (CID 163135727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).