1-[(1R,4S)-10-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine

C40H49N7O10 — CID 163170345

IUPAC1-[(1R,4S)-10-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine
SMILESC/N=C(\N)N[C@@H]1CC[C@@H](CC2=CNC(N)C=C2)c2cc3c(c(O)c21)C(=O)c1c(O[C@@H]2O[C@H](CO)[C@](O)(CCC4=CCNC(N)=C4)[C@H](O)[C@H]2O)cc(OC)cc1C3=O
InChIInChI=1S/C40H49N7O10/c1-44-39(43)47-25-5-4-20(11-19-3-6-28(41)46-16-19)22-15-24-32(34(50)30(22)25)35(51)31-23(33(24)49)13-21(55-2)14-26(31)56-38-36(52)37(53)40(54,27(17-48)57-38)9-7-18-8-10-45-29(42)12-18/h3,6,8,12-16,20,25,27-28,36-38,45-46,48,50,52-54H,4-5,7,9-11,17,41-42H2,1-2H3,(H3,43,44,47)/t20-,25+,27+,28?,36+,37+,38+,40+/m0/s1
InChIKeyVCSQBCCVFGHJMB-JRAPQMRZSA-N
MW787.87 g/mol
LogP0.01
Rot. Bonds10

About 1-[(1R,4S)-10-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine

1-[(1R,4S)-10-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine (PubChem CID 163170345) has the molecular formula C40H49N7O10 and a molecular weight of 787.87 g/mol. Its IUPAC name is 1-[(1R,4S)-10-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(1R,4S)-10-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine
PubChem CID163170345
Molecular FormulaC40H49N7O10
Molecular Weight787.87 g/mol
Exact Mass787.35
IUPAC Name1-[(1R,4S)-10-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine
SMILESC/N=C(\N)N[C@@H]1CC[C@@H](CC2=CNC(N)C=C2)c2cc3c(c(O)c21)C(=O)c1c(O[C@@H]2O[C@H](CO)[C@](O)(CCC4=CCNC(N)=C4)[C@H](O)[C@H]2O)cc(OC)cc1C3=O
InChIInChI=1S/C40H49N7O10/c1-44-39(43)47-25-5-4-20(11-19-3-6-28(41)46-16-19)22-15-24-32(34(50)30(22)25)35(51)31-23(33(24)49)13-21(55-2)14-26(31)56-38-36(52)37(53)40(54,27(17-48)57-38)9-7-18-8-10-45-29(42)12-18/h3,6,8,12-16,20,25,27-28,36-38,45-46,48,50,52-54H,4-5,7,9-11,17,41-42H2,1-2H3,(H3,43,44,47)/t20-,25+,27+,28?,36+,37+,38+,40+/m0/s1
InChIKeyVCSQBCCVFGHJMB-JRAPQMRZSA-N
XLogP0.01
TPSA289.49 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.87
LogP ≤ 50.01
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

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'}

Analyze 1-[(1R,4S)-10-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine with MolForge

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Related Compounds

1-[10-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine
CID 163170344
1-[4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine
CID 163149847
1-[[8-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine
CID 163161320
1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine
CID 163155567
1-[1-[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]-3-hydroxypropyl]-2-methylguanidine
CID 163174307
1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine
CID 163169663
1-[[8-[(2S,3R,4R,5S,6R)-5-[(2S)-2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-9,10-dioxo-3-(2-phenylethyl)anthracen-2-yl]methyl]-2-methylguanidine
CID 163173871
1-[(1R)-10-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-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 162935202
1-[[3-[[1-(2-amino-1,2-dihydropyridin-5-yl)cyclopentyl]methyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine
CID 163133398
8-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-2-(methylaminomethyl)anthracene-9,10-dione
CID 162793351
1-[[3-cyclopentyl-1-hydroxy-6-methoxy-9,10-dioxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine
CID 162876798
1-[[3-cyclohexyl-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine
CID 162827597

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4S)-10-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine?
The IUPAC name of 1-[(1R,4S)-10-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine (CID 163170345) is 1-[(1R,4S)-10-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine.
What is the SMILES notation for 1-[(1R,4S)-10-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine?
The canonical SMILES for 1-[(1R,4S)-10-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine is C/N=C(\N)N[C@@H]1CC[C@@H](CC2=CNC(N)C=C2)c2cc3c(c(O)c21)C(=O)c1c(O[C@@H]2O[C@H](CO)[C@](O)(CCC4=CCNC(N)=C4)[C@H](O)[C@H]2O)cc(OC)cc1C3=O.
What is the InChIKey of 1-[(1R,4S)-10-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine?
The InChIKey is VCSQBCCVFGHJMB-JRAPQMRZSA-N. The full InChI is InChI=1S/C40H49N7O10/c1-44-39(43)47-25-5-4-20(11-19-3-6-28(41)46-16-19)22-15-24-32(34(50)30(22)25)35(51)31-23(33(24)49)13-21(55-2)14-26(31)56-38-36(52)37(53)40(54,27(17-48)57-38)9-7-18-8-10-45-29(42)12-18/h3,6,8,12-16,20,25,27-28,36-38,45-46,48,50,52-54H,4-5,7,9-11,17,41-42H2,1-2H3,(H3,43,44,47)/t20-,25+,27+,28?,36+,37+,38+,40+/m0/s1.
What are the key properties of 1-[(1R,4S)-10-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine?
1-[(1R,4S)-10-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine has a molecular weight of 787.87 g/mol, XLogP of 0.01, 10 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4S)-10-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine is sourced from PubChem (CID 163170345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).