34-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-22-ethyl-27-methyl-26,35-dioxa-8,19,23-triazanonacyclo[22.10.2.11,5.110,14.118,21.120,23.06,10.025,30.032,36]tetraconta-3,18,20(37),21(38),24(36),25(30),27,31-octaene-9,29-dione

C55H63N3O13 — CID 163135300

IUPAC34-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-22-ethyl-27-methyl-26,35-dioxa-8,19,23-triazanonacyclo[22.10.2.11,5.110,14.118,21.120,23.06,10.025,30.032,36]tetraconta-3,18,20(37),21(38),24(36),25(30),27,31-octaene-9,29-dione
SMILESCCC1C2=CC3=NC2=CN1c1c2c(cc4c(=O)cc(C)oc14)CC(OOCC(O)(Cc1ccc(O)c4ccc(O)cc14)C(O)C(O)C(O)CO)C1(CC=CC(C1)C1CNC(=O)C14CCCC(CCC3)C4)O2
InChIInChI=1S/C55H63N3O13/c1-3-42-38-20-34-10-4-7-30-8-5-15-53(22-30)40(25-56-52(53)66)32-9-6-16-55(24-32)46(19-33-18-39-44(62)17-29(2)69-50(39)47(49(33)70-55)58(42)26-41(38)57-34)71-68-28-54(67,51(65)48(64)45(63)27-59)23-31-11-14-43(61)36-13-12-35(60)21-37(31)36/h6,9,11-14,17-18,20-21,26,30,32,40,42,45-46,48,51,59-61,63-65,67H,3-5,7-8,10,15-16,19,22-25,27-28H2,1-2H3,(H,56,66)
InChIKeyHSEYSWJSBTWTCW-UHFFFAOYSA-N
MW974.12 g/mol
LogP5.60
Rot. Bonds11

About 34-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-22-ethyl-27-methyl-26,35-dioxa-8,19,23-triazanonacyclo[22.10.2.11,5.110,14.118,21.120,23.06,10.025,30.032,36]tetraconta-3,18,20(37),21(38),24(36),25(30),27,31-octaene-9,29-dione

34-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-22-ethyl-27-methyl-26,35-dioxa-8,19,23-triazanonacyclo[22.10.2.11,5.110,14.118,21.120,23.06,10.025,30.032,36]tetraconta-3,18,20(37),21(38),24(36),25(30),27,31-octaene-9,29-dione (PubChem CID 163135300) has the molecular formula C55H63N3O13 and a molecular weight of 974.12 g/mol. Its IUPAC name is 34-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-22-ethyl-27-methyl-26,35-dioxa-8,19,23-triazanonacyclo[22.10.2.11,5.110,14.118,21.120,23.06,10.025,30.032,36]tetraconta-3,18,20(37),21(38),24(36),25(30),27,31-octaene-9,29-dione.

Molecular Properties

Compound Name34-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-22-ethyl-27-methyl-26,35-dioxa-8,19,23-triazanonacyclo[22.10.2.11,5.110,14.118,21.120,23.06,10.025,30.032,36]tetraconta-3,18,20(37),21(38),24(36),25(30),27,31-octaene-9,29-dione
PubChem CID163135300
Molecular FormulaC55H63N3O13
Molecular Weight974.12 g/mol
Exact Mass973.44
IUPAC Name34-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-22-ethyl-27-methyl-26,35-dioxa-8,19,23-triazanonacyclo[22.10.2.11,5.110,14.118,21.120,23.06,10.025,30.032,36]tetraconta-3,18,20(37),21(38),24(36),25(30),27,31-octaene-9,29-dione
SMILESCCC1C2=CC3=NC2=CN1c1c2c(cc4c(=O)cc(C)oc14)CC(OOCC(O)(Cc1ccc(O)c4ccc(O)cc14)C(O)C(O)C(O)CO)C1(CC=CC(C1)C1CNC(=O)C14CCCC(CCC3)C4)O2
InChIInChI=1S/C55H63N3O13/c1-3-42-38-20-34-10-4-7-30-8-5-15-53(22-30)40(25-56-52(53)66)32-9-6-16-55(24-32)46(19-33-18-39-44(62)17-29(2)69-50(39)47(49(33)70-55)58(42)26-41(38)57-34)71-68-28-54(67,51(65)48(64)45(63)27-59)23-31-11-14-43(61)36-13-12-35(60)21-37(31)36/h6,9,11-14,17-18,20-21,26,30,32,40,42,45-46,48,51,59-61,63-65,67H,3-5,7-8,10,15-16,19,22-25,27-28H2,1-2H3,(H,56,66)
InChIKeyHSEYSWJSBTWTCW-UHFFFAOYSA-N
XLogP5.60
TPSA244.21 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500974.12
LogP ≤ 55.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 34-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-22-ethyl-27-methyl-26,35-dioxa-8,19,23-triazanonacyclo[22.10.2.11,5.110,14.118,21.120,23.06,10.025,30.032,36]tetraconta-3,18,20(37),21(38),24(36),25(30),27,31-octaene-9,29-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 34-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-22-ethyl-27-methyl-26,35-dioxa-8,19,23-triazanonacyclo[22.10.2.11,5.110,14.118,21.120,23.06,10.025,30.032,36]tetraconta-3,18,20(37),21(38),24(36),25(30),27,31-octaene-9,29-dione?
The IUPAC name of 34-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-22-ethyl-27-methyl-26,35-dioxa-8,19,23-triazanonacyclo[22.10.2.11,5.110,14.118,21.120,23.06,10.025,30.032,36]tetraconta-3,18,20(37),21(38),24(36),25(30),27,31-octaene-9,29-dione (CID 163135300) is 34-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-22-ethyl-27-methyl-26,35-dioxa-8,19,23-triazanonacyclo[22.10.2.11,5.110,14.118,21.120,23.06,10.025,30.032,36]tetraconta-3,18,20(37),21(38),24(36),25(30),27,31-octaene-9,29-dione.
What is the SMILES notation for 34-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-22-ethyl-27-methyl-26,35-dioxa-8,19,23-triazanonacyclo[22.10.2.11,5.110,14.118,21.120,23.06,10.025,30.032,36]tetraconta-3,18,20(37),21(38),24(36),25(30),27,31-octaene-9,29-dione?
The canonical SMILES for 34-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-22-ethyl-27-methyl-26,35-dioxa-8,19,23-triazanonacyclo[22.10.2.11,5.110,14.118,21.120,23.06,10.025,30.032,36]tetraconta-3,18,20(37),21(38),24(36),25(30),27,31-octaene-9,29-dione is CCC1C2=CC3=NC2=CN1c1c2c(cc4c(=O)cc(C)oc14)CC(OOCC(O)(Cc1ccc(O)c4ccc(O)cc14)C(O)C(O)C(O)CO)C1(CC=CC(C1)C1CNC(=O)C14CCCC(CCC3)C4)O2.
What is the InChIKey of 34-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-22-ethyl-27-methyl-26,35-dioxa-8,19,23-triazanonacyclo[22.10.2.11,5.110,14.118,21.120,23.06,10.025,30.032,36]tetraconta-3,18,20(37),21(38),24(36),25(30),27,31-octaene-9,29-dione?
The InChIKey is HSEYSWJSBTWTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H63N3O13/c1-3-42-38-20-34-10-4-7-30-8-5-15-53(22-30)40(25-56-52(53)66)32-9-6-16-55(24-32)46(19-33-18-39-44(62)17-29(2)69-50(39)47(49(33)70-55)58(42)26-41(38)57-34)71-68-28-54(67,51(65)48(64)45(63)27-59)23-31-11-14-43(61)36-13-12-35(60)21-37(31)36/h6,9,11-14,17-18,20-21,26,30,32,40,42,45-46,48,51,59-61,63-65,67H,3-5,7-8,10,15-16,19,22-25,27-28H2,1-2H3,(H,56,66).
What are the key properties of 34-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-22-ethyl-27-methyl-26,35-dioxa-8,19,23-triazanonacyclo[22.10.2.11,5.110,14.118,21.120,23.06,10.025,30.032,36]tetraconta-3,18,20(37),21(38),24(36),25(30),27,31-octaene-9,29-dione?
34-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-22-ethyl-27-methyl-26,35-dioxa-8,19,23-triazanonacyclo[22.10.2.11,5.110,14.118,21.120,23.06,10.025,30.032,36]tetraconta-3,18,20(37),21(38),24(36),25(30),27,31-octaene-9,29-dione has a molecular weight of 974.12 g/mol, XLogP of 5.60, 11 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 34-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-22-ethyl-27-methyl-26,35-dioxa-8,19,23-triazanonacyclo[22.10.2.11,5.110,14.118,21.120,23.06,10.025,30.032,36]tetraconta-3,18,20(37),21(38),24(36),25(30),27,31-octaene-9,29-dione is sourced from PubChem (CID 163135300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).