25,42,46-trihydroxy-19-(3-hydroxy-20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraen-18-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

C68H70N2O12 — CID 163102950

About 25,42,46-trihydroxy-19-(3-hydroxy-20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraen-18-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-(3-hydroxy-20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraen-18-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 163102950) has the molecular formula C68H70N2O12 and a molecular weight of 1107.31 g/mol. Its IUPAC name is 25,42,46-trihydroxy-19-(3-hydroxy-20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraen-18-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-(3-hydroxy-20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraen-18-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: 163102950
• Molecular Formula: C68H70N2O12
• Molecular Weight: 1107.31 g/mol
• Exact Mass: 1106.49
• IUPAC Name: 25,42,46-trihydroxy-19-(3-hydroxy-20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraen-18-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(c4c[nH]c5cc6c7c(c45)CCC4CCCC45CC4CCCC4(O)CC75CC6)C=C2)OC(O3)C1(O)CO
• InChI: InChI=1S/C68H70N2O12/c1-78-60-43-16-14-36-25-35-8-3-12-40(35)53-51(36)54(43)56-59(74)55(53)48(72)30-70-29-46-34(7-2-13-41(46)63(70)75)9-6-24-79-62-58(73)50-31-80-49(19-18-44(60)61(56)82-64(81-50)68(62,77)33-71)45-28-69-47-26-37-20-23-66-32-67(76)22-5-11-39(67)27-65(66)21-4-10-38(65)15-17-42(52(45)47)57(37)66/h2,7,13,18-19,25-26,28,35,38-40,49-50,58,62,64,69,71,73-74,76-77H,3-5,8-12,14-17,20-23,27,29-33H2,1H3
• InChIKey: IPUXUBCCXQMZIP-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 200.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1107.31
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25,42,46-trihydroxy-19-(3-hydroxy-20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraen-18-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-(3-hydroxy-20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraen-18-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 163102950) is 25,42,46-trihydroxy-19-(3-hydroxy-20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraen-18-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-(3-hydroxy-20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraen-18-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-(3-hydroxy-20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraen-18-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(c4c[nH]c5cc6c7c(c45)CCC4CCCC45CC4CCCC4(O)CC75CC6)C=C2)OC(O3)C1(O)CO.

What is the InChIKey of 25,42,46-trihydroxy-19-(3-hydroxy-20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraen-18-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 IPUXUBCCXQMZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H70N2O12/c1-78-60-43-16-14-36-25-35-8-3-12-40(35)53-51(36)54(43)56-59(74)55(53)48(72)30-70-29-46-34(7-2-13-41(46)63(70)75)9-6-24-79-62-58(73)50-31-80-49(19-18-44(60)61(56)82-64(81-50)68(62,77)33-71)45-28-69-47-26-37-20-23-66-32-67(76)22-5-11-39(67)27-65(66)21-4-10-38(65)15-17-42(52(45)47)57(37)66/h2,7,13,18-19,25-26,28,35,38-40,49-50,58,62,64,69,71,73-74,76-77H,3-5,8-12,14-17,20-23,27,29-33H2,1H3.

What are the key properties of 25,42,46-trihydroxy-19-(3-hydroxy-20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraen-18-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-(3-hydroxy-20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraen-18-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 1107.31 g/mol, XLogP of 9.22, 3 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 25,42,46-trihydroxy-19-(3-hydroxy-20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraen-18-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 163102950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).