1-[10-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine

C40H44N6O13 — CID 163068497

IUPAC1-[10-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine
SMILESC/N=C(\N)NC1CCCc2cc3c(c(O)c21)C(=O)c1c(OC2OC(CO)C(O)(CC(CN4C(=O)C=CC4=O)c4ccnc(N)c4)C(O)C2O)cc(OC)c(CO)c1C3=O
InChIInChI=1S/C40H44N6O13/c1-43-39(42)45-22-5-3-4-18-10-20-31(34(52)29(18)22)35(53)32-24(12-23(57-2)21(15-47)30(32)33(20)51)58-38-36(54)37(55)40(56,25(16-48)59-38)13-19(17-8-9-44-26(41)11-17)14-46-27(49)6-7-28(46)50/h6-12,19,22,25,36-38,47-48,52,54-56H,3-5,13-16H2,1-2H3,(H2,41,44)(H3,42,43,45)
InChIKeyAXTGHKOSGXUBOM-UHFFFAOYSA-N
MW816.82 g/mol
LogP-0.80
Rot. Bonds11

About 1-[10-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine

1-[10-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine (PubChem CID 163068497) has the molecular formula C40H44N6O13 and a molecular weight of 816.82 g/mol. Its IUPAC name is 1-[10-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine.

Molecular Properties

Compound Name1-[10-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine
PubChem CID163068497
Molecular FormulaC40H44N6O13
Molecular Weight816.82 g/mol
Exact Mass816.30
IUPAC Name1-[10-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine
SMILESC/N=C(\N)NC1CCCc2cc3c(c(O)c21)C(=O)c1c(OC2OC(CO)C(O)(CC(CN4C(=O)C=CC4=O)c4ccnc(N)c4)C(O)C2O)cc(OC)c(CO)c1C3=O
InChIInChI=1S/C40H44N6O13/c1-43-39(42)45-22-5-3-4-18-10-20-31(34(52)29(18)22)35(53)32-24(12-23(57-2)21(15-47)30(32)33(20)51)58-38-36(54)37(55)40(56,25(16-48)59-38)13-19(17-8-9-44-26(41)11-17)14-46-27(49)6-7-28(46)50/h6-12,19,22,25,36-38,47-48,52,54-56H,3-5,13-16H2,1-2H3,(H2,41,44)(H3,42,43,45)
InChIKeyAXTGHKOSGXUBOM-UHFFFAOYSA-N
XLogP-0.80
TPSA309.91 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.82
LogP ≤ 5-0.80
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[10-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[10-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine?
The IUPAC name of 1-[10-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine (CID 163068497) is 1-[10-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine.
What is the SMILES notation for 1-[10-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine?
The canonical SMILES for 1-[10-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine is C/N=C(\N)NC1CCCc2cc3c(c(O)c21)C(=O)c1c(OC2OC(CO)C(O)(CC(CN4C(=O)C=CC4=O)c4ccnc(N)c4)C(O)C2O)cc(OC)c(CO)c1C3=O.
What is the InChIKey of 1-[10-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine?
The InChIKey is AXTGHKOSGXUBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N6O13/c1-43-39(42)45-22-5-3-4-18-10-20-31(34(52)29(18)22)35(53)32-24(12-23(57-2)21(15-47)30(32)33(20)51)58-38-36(54)37(55)40(56,25(16-48)59-38)13-19(17-8-9-44-26(41)11-17)14-46-27(49)6-7-28(46)50/h6-12,19,22,25,36-38,47-48,52,54-56H,3-5,13-16H2,1-2H3,(H2,41,44)(H3,42,43,45).
What are the key properties of 1-[10-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine?
1-[10-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine has a molecular weight of 816.82 g/mol, XLogP of -0.80, 11 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine is sourced from PubChem (CID 163068497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).