(1S,3S,4R,8S,12R,15R,28S,30S,31R,43R)-12-[(2R,3S,4R,5R)-1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-13,14,23,27-tetraoxa-5,33-diazadecacyclo[26.13.2.235,38.01,30.03,8.04,43.015,28.017,26.019,24.031,35]pentatetraconta-17,19(24),21,25-tetraen-10,40-diyne-20,34-dione

C64H70N4O13 — CID 163116972

About (1S,3S,4R,8S,12R,15R,28S,30S,31R,43R)-12-[(2R,3S,4R,5R)-1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-13,14,23,27-tetraoxa-5,33-diazadecacyclo[26.13.2.235,38.01,30.03,8.04,43.015,28.017,26.019,24.031,35]pentatetraconta-17,19(24),21,25-tetraen-10,40-diyne-20,34-dione

(1S,3S,4R,8S,12R,15R,28S,30S,31R,43R)-12-[(2R,3S,4R,5R)-1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-13,14,23,27-tetraoxa-5,33-diazadecacyclo[26.13.2.235,38.01,30.03,8.04,43.015,28.017,26.019,24.031,35]pentatetraconta-17,19(24),21,25-tetraen-10,40-diyne-20,34-dione (PubChem CID 163116972) has the molecular formula C64H70N4O13 and a molecular weight of 1103.28 g/mol. Its IUPAC name is (1S,3S,4R,8S,12R,15R,28S,30S,31R,43R)-12-[(2R,3S,4R,5R)-1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-13,14,23,27-tetraoxa-5,33-diazadecacyclo[26.13.2.235,38.01,30.03,8.04,43.015,28.017,26.019,24.031,35]pentatetraconta-17,19(24),21,25-tetraen-10,40-diyne-20,34-dione.

Molecular Properties

• Compound Name: (1S,3S,4R,8S,12R,15R,28S,30S,31R,43R)-12-[(2R,3S,4R,5R)-1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-13,14,23,27-tetraoxa-5,33-diazadecacyclo[26.13.2.235,38.01,30.03,8.04,43.015,28.017,26.019,24.031,35]pentatetraconta-17,19(24),21,25-tetraen-10,40-diyne-20,34-dione
• PubChem CID: 163116972
• Molecular Formula: C64H70N4O13
• Molecular Weight: 1103.28 g/mol
• Exact Mass: 1102.49
• IUPAC Name: (1S,3S,4R,8S,12R,15R,28S,30S,31R,43R)-12-[(2R,3S,4R,5R)-1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-13,14,23,27-tetraoxa-5,33-diazadecacyclo[26.13.2.235,38.01,30.03,8.04,43.015,28.017,26.019,24.031,35]pentatetraconta-17,19(24),21,25-tetraen-10,40-diyne-20,34-dione
• SMILES: CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)C[C@@H]1OO[C@@H]([C@](O)(Cc3ccc(O)c4ccc(O)cc34)[C@@H](O)[C@@H](O)[C@H](O)CO)C#CC[C@H]3CCN[C@H]4[C@H]3CC35C#CCC6CCC7(CC6)C(=O)NC[C@H]7[C@H]3CC1(O2)[C@@H]4C5
• InChI: InChI=1S/C64H70N4O13/c1-3-48-40-16-21-65-47(40)31-68(48)55-57-37(23-42-50(72)22-33(2)78-58(42)55)24-53-64(79-57)29-44-46-30-67-60(76)62(46)18-13-34(14-19-62)6-5-17-61(44)27-43-35(15-20-66-54(43)45(64)28-61)7-4-8-52(80-81-53)63(77,59(75)56(74)51(73)32-69)26-36-9-12-49(71)39-11-10-38(70)25-41(36)39/h9-12,16,21-23,25,31,34-35,43-46,51-54,56,59,65-66,69-71,73-75,77H,3,6-7,13-15,18-20,24,26-30,32H2,1-2H3,(H,67,76)/t34?,35-,43-,44+,45+,46-,51+,52+,53-,54-,56-,59-,61?,62?,63+,64?/m0/s1
• InChIKey: ADQTWUSUFXUPLN-FWHVHFOYSA-N
• XLogP: 5.66
• TPSA: 261.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1103.28
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,8S,12R,15R,28S,30S,31R,43R)-12-[(2R,3S,4R,5R)-1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-13,14,23,27-tetraoxa-5,33-diazadecacyclo[26.13.2.235,38.01,30.03,8.04,43.015,28.017,26.019,24.031,35]pentatetraconta-17,19(24),21,25-tetraen-10,40-diyne-20,34-dione?

The IUPAC name of (1S,3S,4R,8S,12R,15R,28S,30S,31R,43R)-12-[(2R,3S,4R,5R)-1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-13,14,23,27-tetraoxa-5,33-diazadecacyclo[26.13.2.235,38.01,30.03,8.04,43.015,28.017,26.019,24.031,35]pentatetraconta-17,19(24),21,25-tetraen-10,40-diyne-20,34-dione (CID 163116972) is (1S,3S,4R,8S,12R,15R,28S,30S,31R,43R)-12-[(2R,3S,4R,5R)-1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-13,14,23,27-tetraoxa-5,33-diazadecacyclo[26.13.2.235,38.01,30.03,8.04,43.015,28.017,26.019,24.031,35]pentatetraconta-17,19(24),21,25-tetraen-10,40-diyne-20,34-dione.

What is the SMILES notation for (1S,3S,4R,8S,12R,15R,28S,30S,31R,43R)-12-[(2R,3S,4R,5R)-1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-13,14,23,27-tetraoxa-5,33-diazadecacyclo[26.13.2.235,38.01,30.03,8.04,43.015,28.017,26.019,24.031,35]pentatetraconta-17,19(24),21,25-tetraen-10,40-diyne-20,34-dione?

The canonical SMILES for (1S,3S,4R,8S,12R,15R,28S,30S,31R,43R)-12-[(2R,3S,4R,5R)-1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-13,14,23,27-tetraoxa-5,33-diazadecacyclo[26.13.2.235,38.01,30.03,8.04,43.015,28.017,26.019,24.031,35]pentatetraconta-17,19(24),21,25-tetraen-10,40-diyne-20,34-dione is CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)C[C@@H]1OO[C@@H]([C@](O)(Cc3ccc(O)c4ccc(O)cc34)[C@@H](O)[C@@H](O)[C@H](O)CO)C#CC[C@H]3CCN[C@H]4[C@H]3CC35C#CCC6CCC7(CC6)C(=O)NC[C@H]7[C@H]3CC1(O2)[C@@H]4C5.

What is the InChIKey of (1S,3S,4R,8S,12R,15R,28S,30S,31R,43R)-12-[(2R,3S,4R,5R)-1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-13,14,23,27-tetraoxa-5,33-diazadecacyclo[26.13.2.235,38.01,30.03,8.04,43.015,28.017,26.019,24.031,35]pentatetraconta-17,19(24),21,25-tetraen-10,40-diyne-20,34-dione?

The InChIKey is ADQTWUSUFXUPLN-FWHVHFOYSA-N. The full InChI is InChI=1S/C64H70N4O13/c1-3-48-40-16-21-65-47(40)31-68(48)55-57-37(23-42-50(72)22-33(2)78-58(42)55)24-53-64(79-57)29-44-46-30-67-60(76)62(46)18-13-34(14-19-62)6-5-17-61(44)27-43-35(15-20-66-54(43)45(64)28-61)7-4-8-52(80-81-53)63(77,59(75)56(74)51(73)32-69)26-36-9-12-49(71)39-11-10-38(70)25-41(36)39/h9-12,16,21-23,25,31,34-35,43-46,51-54,56,59,65-66,69-71,73-75,77H,3,6-7,13-15,18-20,24,26-30,32H2,1-2H3,(H,67,76)/t34?,35-,43-,44+,45+,46-,51+,52+,53-,54-,56-,59-,61?,62?,63+,64?/m0/s1.

What are the key properties of (1S,3S,4R,8S,12R,15R,28S,30S,31R,43R)-12-[(2R,3S,4R,5R)-1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-13,14,23,27-tetraoxa-5,33-diazadecacyclo[26.13.2.235,38.01,30.03,8.04,43.015,28.017,26.019,24.031,35]pentatetraconta-17,19(24),21,25-tetraen-10,40-diyne-20,34-dione?

(1S,3S,4R,8S,12R,15R,28S,30S,31R,43R)-12-[(2R,3S,4R,5R)-1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-13,14,23,27-tetraoxa-5,33-diazadecacyclo[26.13.2.235,38.01,30.03,8.04,43.015,28.017,26.019,24.031,35]pentatetraconta-17,19(24),21,25-tetraen-10,40-diyne-20,34-dione has a molecular weight of 1103.28 g/mol, XLogP of 5.66, 9 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,4R,8S,12R,15R,28S,30S,31R,43R)-12-[(2R,3S,4R,5R)-1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-13,14,23,27-tetraoxa-5,33-diazadecacyclo[26.13.2.235,38.01,30.03,8.04,43.015,28.017,26.019,24.031,35]pentatetraconta-17,19(24),21,25-tetraen-10,40-diyne-20,34-dione is sourced from PubChem (CID 163116972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).