25,42,46-trihydroxy-25-(hydroxymethyl)-19-(3-hydroxyspiro[20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraene-12,1'-cyclopentane]-18-yl)-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

C72H76N2O12 — CID 163102971

About 25,42,46-trihydroxy-25-(hydroxymethyl)-19-(3-hydroxyspiro[20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraene-12,1'-cyclopentane]-18-yl)-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-25-(hydroxymethyl)-19-(3-hydroxyspiro[20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraene-12,1'-cyclopentane]-18-yl)-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 163102971) has the molecular formula C72H76N2O12 and a molecular weight of 1161.40 g/mol. Its IUPAC name is 25,42,46-trihydroxy-25-(hydroxymethyl)-19-(3-hydroxyspiro[20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraene-12,1'-cyclopentane]-18-yl)-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-25-(hydroxymethyl)-19-(3-hydroxyspiro[20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraene-12,1'-cyclopentane]-18-yl)-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: 163102971
• Molecular Formula: C72H76N2O12
• Molecular Weight: 1161.40 g/mol
• Exact Mass: 1160.54
• IUPAC Name: 25,42,46-trihydroxy-25-(hydroxymethyl)-19-(3-hydroxyspiro[20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraene-12,1'-cyclopentane]-18-yl)-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)CCC4C5(CCCC5)CCC45CC4CCCC4(O)CC75CC6)C=C2)OC(O3)C1(O)CO
• InChI: InChI=1S/C72H76N2O12/c1-82-63-45-15-14-39-28-38-9-5-12-42(38)56-54(39)57(45)59-62(78)58(56)50(76)33-74-32-48-37(8-4-13-43(48)66(74)79)10-7-27-83-65-61(77)52-34-84-51(18-16-46(63)64(59)86-67(85-52)72(65,81)36-75)47-31-73-49-29-40-20-24-70-35-71(80)23-6-11-41(71)30-69(70)26-25-68(21-2-3-22-68)53(69)19-17-44(55(47)49)60(40)70/h4,8,13,16,18,28-29,31,38,41-42,51-53,61,65,67,73,75,77-78,80-81H,2-3,5-6,9-12,14-15,17,19-26,30,32-36H2,1H3
• InChIKey: SUXKJOCXHUTIIQ-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 200.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1161.40
LogP ≤ 5	10.39
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-25-(hydroxymethyl)-19-(3-hydroxyspiro[20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraene-12,1'-cyclopentane]-18-yl)-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-25-(hydroxymethyl)-19-(3-hydroxyspiro[20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraene-12,1'-cyclopentane]-18-yl)-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 163102971) is 25,42,46-trihydroxy-25-(hydroxymethyl)-19-(3-hydroxyspiro[20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraene-12,1'-cyclopentane]-18-yl)-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-25-(hydroxymethyl)-19-(3-hydroxyspiro[20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraene-12,1'-cyclopentane]-18-yl)-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-25-(hydroxymethyl)-19-(3-hydroxyspiro[20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraene-12,1'-cyclopentane]-18-yl)-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)CCC4C5(CCCC5)CCC45CC4CCCC4(O)CC75CC6)C=C2)OC(O3)C1(O)CO.

What is the InChIKey of 25,42,46-trihydroxy-25-(hydroxymethyl)-19-(3-hydroxyspiro[20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraene-12,1'-cyclopentane]-18-yl)-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 SUXKJOCXHUTIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H76N2O12/c1-82-63-45-15-14-39-28-38-9-5-12-42(38)56-54(39)57(45)59-62(78)58(56)50(76)33-74-32-48-37(8-4-13-43(48)66(74)79)10-7-27-83-65-61(77)52-34-84-51(18-16-46(63)64(59)86-67(85-52)72(65,81)36-75)47-31-73-49-29-40-20-24-70-35-71(80)23-6-11-41(71)30-69(70)26-25-68(21-2-3-22-68)53(69)19-17-44(55(47)49)60(40)70/h4,8,13,16,18,28-29,31,38,41-42,51-53,61,65,67,73,75,77-78,80-81H,2-3,5-6,9-12,14-15,17,19-26,30,32-36H2,1H3.

What are the key properties of 25,42,46-trihydroxy-25-(hydroxymethyl)-19-(3-hydroxyspiro[20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraene-12,1'-cyclopentane]-18-yl)-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-25-(hydroxymethyl)-19-(3-hydroxyspiro[20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraene-12,1'-cyclopentane]-18-yl)-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 1161.40 g/mol, XLogP of 10.39, 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-25-(hydroxymethyl)-19-(3-hydroxyspiro[20-azaheptacyclo[14.9.1.01,9.03,7.09,13.017,21.023,26]hexacosa-16(26),17(21),18,22-tetraene-12,1'-cyclopentane]-18-yl)-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 163102971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).