2-hydroxy-N-[[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-5-[(E)-2-[2-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxyiminomethyl]benzamide

C65H70N4O17 — CID 135430284

IUPAC2-hydroxy-N-[[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-5-[(E)-2-[2-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxyiminomethyl]benzamide
SMILESCC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCO/N=C/c2ccc(O)c(C(=O)NCN[C@H]3C[C@H](O[C@H]4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@@H](C)[C@H]3O)c2)cc1)c1ccccc1
InChIInChI=1S/C65H70N4O17/c1-5-44(39-10-7-6-8-11-39)54(40-15-19-42(71)20-16-40)41-17-21-43(22-18-41)83-27-25-69(3)24-26-82-28-29-84-68-34-38-14-23-49(72)46(30-38)64(79)67-36-66-48-31-53(85-37(2)59(48)74)86-51-33-65(80,52(73)35-70)32-47-56(51)63(78)58-57(61(47)76)60(75)45-12-9-13-50(81-4)55(45)62(58)77/h6-23,30,34,37,48,51,53,59,66,70-72,74,76,78,80H,5,24-29,31-33,35-36H2,1-4H3,(H,67,79)/b54-44+,68-34+/t37-,48-,51-,53-,59+,65-/m0/s1
InChIKeyIUZSRBSUNNBIOC-MKYOHQKOSA-N
MW1179.29 g/mol
LogP6.18
Rot. Bonds25

About 2-hydroxy-N-[[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-5-[(E)-2-[2-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxyiminomethyl]benzamide

2-hydroxy-N-[[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-5-[(E)-2-[2-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxyiminomethyl]benzamide (PubChem CID 135430284) has the molecular formula C65H70N4O17 and a molecular weight of 1179.29 g/mol. Its IUPAC name is 2-hydroxy-N-[[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-5-[(E)-2-[2-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxyiminomethyl]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-5-[(E)-2-[2-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxyiminomethyl]benzamide
PubChem CID135430284
Molecular FormulaC65H70N4O17
Molecular Weight1179.29 g/mol
Exact Mass1178.47
IUPAC Name2-hydroxy-N-[[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-5-[(E)-2-[2-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxyiminomethyl]benzamide
SMILESCC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCO/N=C/c2ccc(O)c(C(=O)NCN[C@H]3C[C@H](O[C@H]4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@@H](C)[C@H]3O)c2)cc1)c1ccccc1
InChIInChI=1S/C65H70N4O17/c1-5-44(39-10-7-6-8-11-39)54(40-15-19-42(71)20-16-40)41-17-21-43(22-18-41)83-27-25-69(3)24-26-82-28-29-84-68-34-38-14-23-49(72)46(30-38)64(79)67-36-66-48-31-53(85-37(2)59(48)74)86-51-33-65(80,52(73)35-70)32-47-56(51)63(78)58-57(61(47)76)60(75)45-12-9-13-50(81-4)55(45)62(58)77/h6-23,30,34,37,48,51,53,59,66,70-72,74,76,78,80H,5,24-29,31-33,35-36H2,1-4H3,(H,67,79)/b54-44+,68-34+/t37-,48-,51-,53-,59+,65-/m0/s1
InChIKeyIUZSRBSUNNBIOC-MKYOHQKOSA-N
XLogP6.18
TPSA304.93 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001179.29
LogP ≤ 56.18
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-hydroxy-N-[[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-5-[(E)-2-[2-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxyiminomethyl]benzamide with MolForge

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Related Compounds

(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
CID 66593907
N-[(2S,3R,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide
CID 23630405
2-amino-N-[2-[[2-[[2-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]acetamide
CID 10795266
4-[[(3S,4R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoic acid
CID 155624542
N-[(2S,3S,4S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-4-oxohexanamide
CID 155711049
(9S)-7-[(2R,4R,5S)-4-[4-[4-(4-aminobutylamino)butylamino]butylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 71191239
[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino] 2-hydroxypropanoate
CID 174587667
9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 14674830
(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-(3-hydroxypropylamino)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 70193024
tert-butyl N-[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
CID 66657117
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[1-(2-methylpropoxy)ethylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 70539156
N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-4-oxopentanamide
CID 71695794

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-5-[(E)-2-[2-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxyiminomethyl]benzamide?
The IUPAC name of 2-hydroxy-N-[[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-5-[(E)-2-[2-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxyiminomethyl]benzamide (CID 135430284) is 2-hydroxy-N-[[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-5-[(E)-2-[2-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxyiminomethyl]benzamide.
What is the SMILES notation for 2-hydroxy-N-[[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-5-[(E)-2-[2-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxyiminomethyl]benzamide?
The canonical SMILES for 2-hydroxy-N-[[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-5-[(E)-2-[2-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxyiminomethyl]benzamide is CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCO/N=C/c2ccc(O)c(C(=O)NCN[C@H]3C[C@H](O[C@H]4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@@H](C)[C@H]3O)c2)cc1)c1ccccc1.
What is the InChIKey of 2-hydroxy-N-[[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-5-[(E)-2-[2-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxyiminomethyl]benzamide?
The InChIKey is IUZSRBSUNNBIOC-MKYOHQKOSA-N. The full InChI is InChI=1S/C65H70N4O17/c1-5-44(39-10-7-6-8-11-39)54(40-15-19-42(71)20-16-40)41-17-21-43(22-18-41)83-27-25-69(3)24-26-82-28-29-84-68-34-38-14-23-49(72)46(30-38)64(79)67-36-66-48-31-53(85-37(2)59(48)74)86-51-33-65(80,52(73)35-70)32-47-56(51)63(78)58-57(61(47)76)60(75)45-12-9-13-50(81-4)55(45)62(58)77/h6-23,30,34,37,48,51,53,59,66,70-72,74,76,78,80H,5,24-29,31-33,35-36H2,1-4H3,(H,67,79)/b54-44+,68-34+/t37-,48-,51-,53-,59+,65-/m0/s1.
What are the key properties of 2-hydroxy-N-[[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-5-[(E)-2-[2-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxyiminomethyl]benzamide?
2-hydroxy-N-[[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-5-[(E)-2-[2-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxyiminomethyl]benzamide has a molecular weight of 1179.29 g/mol, XLogP of 6.18, 25 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-5-[(E)-2-[2-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxyiminomethyl]benzamide is sourced from PubChem (CID 135430284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).