25,42,46-trihydroxy-19-[5-[2-(1-hydroxycyclohexyl)ethyl]-4H-indol-4-ylium-3-yl]-25-(hydroxymethyl)-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione

C59H59N2O12+ — CID 162801262

About 25,42,46-trihydroxy-19-[5-[2-(1-hydroxycyclohexyl)ethyl]-4H-indol-4-ylium-3-yl]-25-(hydroxymethyl)-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione

25,42,46-trihydroxy-19-[5-[2-(1-hydroxycyclohexyl)ethyl]-4H-indol-4-ylium-3-yl]-25-(hydroxymethyl)-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione (PubChem CID 162801262) has the molecular formula C59H59N2O12+ and a molecular weight of 988.12 g/mol. Its IUPAC name is 25,42,46-trihydroxy-19-[5-[2-(1-hydroxycyclohexyl)ethyl]-4H-indol-4-ylium-3-yl]-25-(hydroxymethyl)-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione.

Molecular Properties

• Compound Name: 25,42,46-trihydroxy-19-[5-[2-(1-hydroxycyclohexyl)ethyl]-4H-indol-4-ylium-3-yl]-25-(hydroxymethyl)-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione
• PubChem CID: 162801262
• Molecular Formula: C59H59N2O12+
• Molecular Weight: 988.12 g/mol
• Exact Mass: 987.41
• IUPAC Name: 25,42,46-trihydroxy-19-[5-[2-(1-hydroxycyclohexyl)ethyl]-4H-indol-4-ylium-3-yl]-25-(hydroxymethyl)-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione
• SMILES: COc1c2c3c4c(O)c(c5c6c4c1CCC6=CC1CCCC51)C(=O)CN1Cc4c(cccc4C1=O)CC#COC1C(O)C(COC(C4=C5[CH+]C(CCC6(O)CCCCC6)=CC=C5N=C4)C=C2)OC(O3)C1(O)CO
• InChI: InChI=1S/C59H58N2O12/c1-69-53-37-15-14-34-25-33-9-6-11-35(33)47-46(34)48(37)50-52(65)49(47)43(63)28-61-27-41-32(8-5-12-36(41)56(61)66)10-7-23-70-55-51(64)45-29-71-44(18-16-38(53)54(50)73-57(72-45)59(55,68)30-62)40-26-60-42-17-13-31(24-39(40)42)19-22-58(67)20-3-2-4-21-58/h5,8,12-13,16-18,24-26,33,35,44-45,51,55,57,62,64,67-68H,2-4,6,9-11,14-15,19-22,27-30H2,1H3/p+1
• InChIKey: GJJVCCXKPZHIJG-UHFFFAOYSA-O
• XLogP: 7.01
• TPSA: 197.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.12
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 25,42,46-trihydroxy-19-[5-[2-(1-hydroxycyclohexyl)ethyl]-4H-indol-4-ylium-3-yl]-25-(hydroxymethyl)-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione?

The IUPAC name of 25,42,46-trihydroxy-19-[5-[2-(1-hydroxycyclohexyl)ethyl]-4H-indol-4-ylium-3-yl]-25-(hydroxymethyl)-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione (CID 162801262) is 25,42,46-trihydroxy-19-[5-[2-(1-hydroxycyclohexyl)ethyl]-4H-indol-4-ylium-3-yl]-25-(hydroxymethyl)-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione.

What is the SMILES notation for 25,42,46-trihydroxy-19-[5-[2-(1-hydroxycyclohexyl)ethyl]-4H-indol-4-ylium-3-yl]-25-(hydroxymethyl)-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione?

The canonical SMILES for 25,42,46-trihydroxy-19-[5-[2-(1-hydroxycyclohexyl)ethyl]-4H-indol-4-ylium-3-yl]-25-(hydroxymethyl)-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione is COc1c2c3c4c(O)c(c5c6c4c1CCC6=CC1CCCC51)C(=O)CN1Cc4c(cccc4C1=O)CC#COC1C(O)C(COC(C4=C5[CH+]C(CCC6(O)CCCCC6)=CC=C5N=C4)C=C2)OC(O3)C1(O)CO.

What is the InChIKey of 25,42,46-trihydroxy-19-[5-[2-(1-hydroxycyclohexyl)ethyl]-4H-indol-4-ylium-3-yl]-25-(hydroxymethyl)-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione?

The InChIKey is GJJVCCXKPZHIJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C59H58N2O12/c1-69-53-37-15-14-34-25-33-9-6-11-35(33)47-46(34)48(37)50-52(65)49(47)43(63)28-61-27-41-32(8-5-12-36(41)56(61)66)10-7-23-70-55-51(64)45-29-71-44(18-16-38(53)54(50)73-57(72-45)59(55,68)30-62)40-26-60-42-17-13-31(24-39(40)42)19-22-58(67)20-3-2-4-21-58/h5,8,12-13,16-18,24-26,33,35,44-45,51,55,57,62,64,67-68H,2-4,6,9-11,14-15,19-22,27-30H2,1H3/p+1.

What are the key properties of 25,42,46-trihydroxy-19-[5-[2-(1-hydroxycyclohexyl)ethyl]-4H-indol-4-ylium-3-yl]-25-(hydroxymethyl)-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione?

25,42,46-trihydroxy-19-[5-[2-(1-hydroxycyclohexyl)ethyl]-4H-indol-4-ylium-3-yl]-25-(hydroxymethyl)-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione has a molecular weight of 988.12 g/mol, XLogP of 7.01, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 25,42,46-trihydroxy-19-[5-[2-(1-hydroxycyclohexyl)ethyl]-4H-indol-4-ylium-3-yl]-25-(hydroxymethyl)-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione is sourced from PubChem (CID 162801262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).