[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]-[[4-[[[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]azaniumyl]methyl]phenyl]methyl]azanium

C62H66N2O20+2 — CID 5692

IUPAC[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]-[[4-[[[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]azaniumyl]methyl]phenyl]methyl]azanium
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(O)C([NH2+]Cc2ccc(C[NH2+]C3C(O)CC(OC4CC(O)(C(C)=O)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)OC3C)cc2)C(C)O1
InChIInChI=1S/C62H64N2O20/c1-25-51(35(67)17-41(81-25)83-39-21-61(77,27(3)65)19-33-45(39)59(75)49-47(55(33)71)53(69)31-9-7-11-37(79-5)43(31)57(49)73)63-23-29-13-15-30(16-14-29)24-64-52-26(2)82-42(18-36(52)68)84-40-22-62(78,28(4)66)20-34-46(40)60(76)50-48(56(34)72)54(70)32-10-8-12-38(80-6)44(32)58(50)74/h7-16,25-26,35-36,39-42,51-52,63-64,67-68,71-72,75-78H,17-24H2,1-6H3/p+2
InChIKeyCRXRBKHVHUKITD-UHFFFAOYSA-P
MW1159.20 g/mol
LogP1.98
Rot. Bonds14

About [6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]-[[4-[[[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]azaniumyl]methyl]phenyl]methyl]azanium

[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]-[[4-[[[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]azaniumyl]methyl]phenyl]methyl]azanium (PubChem CID 5692) has the molecular formula C62H66N2O20+2 and a molecular weight of 1159.20 g/mol. Its IUPAC name is [6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]-[[4-[[[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]azaniumyl]methyl]phenyl]methyl]azanium.

Molecular Properties

Compound Name[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]-[[4-[[[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]azaniumyl]methyl]phenyl]methyl]azanium
PubChem CID5692
Molecular FormulaC62H66N2O20+2
Molecular Weight1159.20 g/mol
Exact Mass1158.42
IUPAC Name[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]-[[4-[[[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]azaniumyl]methyl]phenyl]methyl]azanium
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(O)C([NH2+]Cc2ccc(C[NH2+]C3C(O)CC(OC4CC(O)(C(C)=O)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)OC3C)cc2)C(C)O1
InChIInChI=1S/C62H64N2O20/c1-25-51(35(67)17-41(81-25)83-39-21-61(77,27(3)65)19-33-45(39)59(75)49-47(55(33)71)53(69)31-9-7-11-37(79-5)43(31)57(49)73)63-23-29-13-15-30(16-14-29)24-64-52-26(2)82-42(18-36(52)68)84-40-22-62(78,28(4)66)20-34-46(40)60(76)50-48(56(34)72)54(70)32-10-8-12-38(80-6)44(32)58(50)74/h7-16,25-26,35-36,39-42,51-52,63-64,67-68,71-72,75-78H,17-24H2,1-6H3/p+2
InChIKeyCRXRBKHVHUKITD-UHFFFAOYSA-P
XLogP1.98
TPSA352.86 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001159.20
LogP ≤ 51.98
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze [6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]-[[4-[[[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]azaniumyl]methyl]phenyl]methyl]azanium with MolForge

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Related Compounds

[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-[[4-[[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]azaniumyl]methyl]phenyl]methyl]azanium
CID 3008895
(7R,9S)-9-acetyl-6,9,11-trihydroxy-7-(4-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 158553411
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 87815462
(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-(5-hydroxy-6-methyl-4-propyloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 59905036
(7R,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 134733719
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydron
CID 67939052
bis((7S,9S)-9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione);dihydrochloride
CID 174921893
(9R)-9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 176525761
[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-trimethylazanium
CID 11757735
(7S,9R)-9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 57339154
(7S,9S)-9-acetyl-7-[(2R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 134694623
(7S,9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5,6-dimethyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 59835410

Frequently Asked Questions

What is the IUPAC name of [6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]-[[4-[[[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]azaniumyl]methyl]phenyl]methyl]azanium?
The IUPAC name of [6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]-[[4-[[[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]azaniumyl]methyl]phenyl]methyl]azanium (CID 5692) is [6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]-[[4-[[[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]azaniumyl]methyl]phenyl]methyl]azanium.
What is the SMILES notation for [6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]-[[4-[[[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]azaniumyl]methyl]phenyl]methyl]azanium?
The canonical SMILES for [6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]-[[4-[[[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]azaniumyl]methyl]phenyl]methyl]azanium is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(O)C([NH2+]Cc2ccc(C[NH2+]C3C(O)CC(OC4CC(O)(C(C)=O)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)OC3C)cc2)C(C)O1.
What is the InChIKey of [6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]-[[4-[[[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]azaniumyl]methyl]phenyl]methyl]azanium?
The InChIKey is CRXRBKHVHUKITD-UHFFFAOYSA-P. The full InChI is InChI=1S/C62H64N2O20/c1-25-51(35(67)17-41(81-25)83-39-21-61(77,27(3)65)19-33-45(39)59(75)49-47(55(33)71)53(69)31-9-7-11-37(79-5)43(31)57(49)73)63-23-29-13-15-30(16-14-29)24-64-52-26(2)82-42(18-36(52)68)84-40-22-62(78,28(4)66)20-34-46(40)60(76)50-48(56(34)72)54(70)32-10-8-12-38(80-6)44(32)58(50)74/h7-16,25-26,35-36,39-42,51-52,63-64,67-68,71-72,75-78H,17-24H2,1-6H3/p+2.
What are the key properties of [6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]-[[4-[[[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]azaniumyl]methyl]phenyl]methyl]azanium?
[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]-[[4-[[[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]azaniumyl]methyl]phenyl]methyl]azanium has a molecular weight of 1159.20 g/mol, XLogP of 1.98, 14 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]-[[4-[[[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]azaniumyl]methyl]phenyl]methyl]azanium is sourced from PubChem (CID 5692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).