1,6,8-trihydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a,14a-dimethoxy-3-methyl-7,9,12,14-tetraoxo-N-(3-phenylpropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide

C43H46N2O14 — CID 123991386

IUPAC1,6,8-trihydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a,14a-dimethoxy-3-methyl-7,9,12,14-tetraoxo-N-(3-phenylpropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide
SMILESCOC1C(C)OC(N=C2CC(=O)c3c(cc4c(c3O)C(=O)C3(OC)C(O)Cc5cc(C)c(C(=O)NCCCc6ccccc6)c(O)c5C3(OC)C4=O)C2=O)C(OC)C1O
InChIInChI=1S/C43H46N2O14/c1-19-15-22-16-27(47)42(57-5)39(53)30-24(38(52)43(42,58-6)31(22)34(50)28(19)40(54)44-14-10-13-21-11-8-7-9-12-21)17-23-29(33(30)49)26(46)18-25(32(23)48)45-41-37(56-4)35(51)36(55-3)20(2)59-41/h7-9,11-12,15,17,20,27,35-37,41,47,49-51H,10,13-14,16,18H2,1-6H3,(H,44,54)
InChIKeyPQCHPUPRRQBLFS-UHFFFAOYSA-N
MW814.84 g/mol
LogP2.34
Rot. Bonds10

About 1,6,8-trihydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a,14a-dimethoxy-3-methyl-7,9,12,14-tetraoxo-N-(3-phenylpropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide

1,6,8-trihydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a,14a-dimethoxy-3-methyl-7,9,12,14-tetraoxo-N-(3-phenylpropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide (PubChem CID 123991386) has the molecular formula C43H46N2O14 and a molecular weight of 814.84 g/mol. Its IUPAC name is 1,6,8-trihydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a,14a-dimethoxy-3-methyl-7,9,12,14-tetraoxo-N-(3-phenylpropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide.

Molecular Properties

Compound Name1,6,8-trihydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a,14a-dimethoxy-3-methyl-7,9,12,14-tetraoxo-N-(3-phenylpropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide
PubChem CID123991386
Molecular FormulaC43H46N2O14
Molecular Weight814.84 g/mol
Exact Mass814.29
IUPAC Name1,6,8-trihydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a,14a-dimethoxy-3-methyl-7,9,12,14-tetraoxo-N-(3-phenylpropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide
SMILESCOC1C(C)OC(N=C2CC(=O)c3c(cc4c(c3O)C(=O)C3(OC)C(O)Cc5cc(C)c(C(=O)NCCCc6ccccc6)c(O)c5C3(OC)C4=O)C2=O)C(OC)C1O
InChIInChI=1S/C43H46N2O14/c1-19-15-22-16-27(47)42(57-5)39(53)30-24(38(52)43(42,58-6)31(22)34(50)28(19)40(54)44-14-10-13-21-11-8-7-9-12-21)17-23-29(33(30)49)26(46)18-25(32(23)48)45-41-37(56-4)35(51)36(55-3)20(2)59-41/h7-9,11-12,15,17,20,27,35-37,41,47,49-51H,10,13-14,16,18H2,1-6H3,(H,44,54)
InChIKeyPQCHPUPRRQBLFS-UHFFFAOYSA-N
XLogP2.34
TPSA236.81 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.84
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1,6,8-trihydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a,14a-dimethoxy-3-methyl-7,9,12,14-tetraoxo-N-(3-phenylpropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide with MolForge

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Related Compounds

methyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
CID 123936205
methyl 11-[3,5-dimethoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-1,6,8-trihydroxy-14a-methoxy-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
CID 123989638
2-methylpropyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
CID 123838542
methyl (6R,6aR,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
CID 147795548
2,5-dimethyl-N-(3-phenylpropyl)benzamide
CID 2202785
4-methyl-2-oxo-6-(3-phenylpropyl)-N-[3-(2H-tetrazol-5-yl)propyl]pyran-3-carboxamide
CID 170502514
5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-methoxyphenyl)-N-(3-phenylpropyl)benzamide
CID 16664400
4-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-phenylpropyl)benzamide
CID 99968757
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CID 86972734
N-(3-phenylpropyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 112978152
cis-(1R,2S)-2-methyl-N-(3-phenylpropyl)cyclopropane-1-carboxamide
CID 94014482
7-hydroxy-5-oxo-N-(3-phenylpropyl)-4H-thieno[3,2-b]pyridine-6-carboxamide
CID 54734355

Frequently Asked Questions

What is the IUPAC name of 1,6,8-trihydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a,14a-dimethoxy-3-methyl-7,9,12,14-tetraoxo-N-(3-phenylpropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide?
The IUPAC name of 1,6,8-trihydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a,14a-dimethoxy-3-methyl-7,9,12,14-tetraoxo-N-(3-phenylpropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide (CID 123991386) is 1,6,8-trihydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a,14a-dimethoxy-3-methyl-7,9,12,14-tetraoxo-N-(3-phenylpropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide.
What is the SMILES notation for 1,6,8-trihydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a,14a-dimethoxy-3-methyl-7,9,12,14-tetraoxo-N-(3-phenylpropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide?
The canonical SMILES for 1,6,8-trihydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a,14a-dimethoxy-3-methyl-7,9,12,14-tetraoxo-N-(3-phenylpropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide is COC1C(C)OC(N=C2CC(=O)c3c(cc4c(c3O)C(=O)C3(OC)C(O)Cc5cc(C)c(C(=O)NCCCc6ccccc6)c(O)c5C3(OC)C4=O)C2=O)C(OC)C1O.
What is the InChIKey of 1,6,8-trihydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a,14a-dimethoxy-3-methyl-7,9,12,14-tetraoxo-N-(3-phenylpropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide?
The InChIKey is PQCHPUPRRQBLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N2O14/c1-19-15-22-16-27(47)42(57-5)39(53)30-24(38(52)43(42,58-6)31(22)34(50)28(19)40(54)44-14-10-13-21-11-8-7-9-12-21)17-23-29(33(30)49)26(46)18-25(32(23)48)45-41-37(56-4)35(51)36(55-3)20(2)59-41/h7-9,11-12,15,17,20,27,35-37,41,47,49-51H,10,13-14,16,18H2,1-6H3,(H,44,54).
What are the key properties of 1,6,8-trihydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a,14a-dimethoxy-3-methyl-7,9,12,14-tetraoxo-N-(3-phenylpropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide?
1,6,8-trihydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a,14a-dimethoxy-3-methyl-7,9,12,14-tetraoxo-N-(3-phenylpropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide has a molecular weight of 814.84 g/mol, XLogP of 2.34, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,8-trihydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a,14a-dimethoxy-3-methyl-7,9,12,14-tetraoxo-N-(3-phenylpropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide is sourced from PubChem (CID 123991386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).