(1S,2S)-2-N-[(Z)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-1-N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]cyclopropane-1,2-dicarboxamide;hydrochloride

C59H65ClN6O20 — CID 54607530

IUPAC(1S,2S)-2-N-[(Z)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-1-N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]cyclopropane-1,2-dicarboxamide;hydrochloride
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\NC(=O)[C@H]1C[C@@H]1C(=O)N/N=C(\C)[C@]1(O)Cc2c(O)c4c(c(O)c2[C@@H](OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C4=O)C[C@@H]3OC1CC(N)C(O)C(C)O1.Cl
InChIInChI=1S/C59H64N6O20.ClH/c1-20-46(66)30(60)14-36(82-20)84-34-18-58(78,16-28-40(34)54(74)44-42(50(28)70)48(68)24-9-7-11-32(80-5)38(24)52(44)72)22(3)62-64-56(76)26-13-27(26)57(77)65-63-23(4)59(79)17-29-41(35(19-59)85-37-15-31(61)47(67)21(2)83-37)55(75)45-43(51(29)71)49(69)25-10-8-12-33(81-6)39(25)53(45)73;/h7-12,20-21,26-27,30-31,34-37,46-47,66-67,70-71,74-75,78-79H,13-19,60-61H2,1-6H3,(H,64,76)(H,65,77);1H/b62-22-,63-23+;/t20?,21?,26-,27-,30?,31?,34-,35-,36?,37?,46?,47?,58-,59-;/m0./s1
InChIKeyBAZSHWBGFDRSCC-AEWSEPRMSA-N
MW1213.64 g/mol
LogP1.94
Rot. Bonds12

About (1S,2S)-2-N-[(Z)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-1-N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]cyclopropane-1,2-dicarboxamide;hydrochloride

(1S,2S)-2-N-[(Z)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-1-N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]cyclopropane-1,2-dicarboxamide;hydrochloride (PubChem CID 54607530) has the molecular formula C59H65ClN6O20 and a molecular weight of 1213.64 g/mol. Its IUPAC name is (1S,2S)-2-N-[(Z)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-1-N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]cyclopropane-1,2-dicarboxamide;hydrochloride.

Molecular Properties

Compound Name(1S,2S)-2-N-[(Z)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-1-N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]cyclopropane-1,2-dicarboxamide;hydrochloride
PubChem CID54607530
Molecular FormulaC59H65ClN6O20
Molecular Weight1213.64 g/mol
Exact Mass1212.39
IUPAC Name(1S,2S)-2-N-[(Z)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-1-N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]cyclopropane-1,2-dicarboxamide;hydrochloride
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\NC(=O)[C@H]1C[C@@H]1C(=O)N/N=C(\C)[C@]1(O)Cc2c(O)c4c(c(O)c2[C@@H](OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C4=O)C[C@@H]3OC1CC(N)C(O)C(C)O1.Cl
InChIInChI=1S/C59H64N6O20.ClH/c1-20-46(66)30(60)14-36(82-20)84-34-18-58(78,16-28-40(34)54(74)44-42(50(28)70)48(68)24-9-7-11-32(80-5)38(24)52(44)72)22(3)62-64-56(76)26-13-27(26)57(77)65-63-23(4)59(79)17-29-41(35(19-59)85-37-15-31(61)47(67)21(2)83-37)55(75)45-43(51(29)71)49(69)25-10-8-12-33(81-6)39(25)53(45)73;/h7-12,20-21,26-27,30-31,34-37,46-47,66-67,70-71,74-75,78-79H,13-19,60-61H2,1-6H3,(H,64,76)(H,65,77);1H/b62-22-,63-23+;/t20?,21?,26-,27-,30?,31?,34-,35-,36?,37?,46?,47?,58-,59-;/m0./s1
InChIKeyBAZSHWBGFDRSCC-AEWSEPRMSA-N
XLogP1.94
TPSA420.46 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.64
LogP ≤ 51.94
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S,2S)-2-N-[(Z)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-1-N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]cyclopropane-1,2-dicarboxamide;hydrochloride with MolForge

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Related Compounds

1-[(E)-1-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-3-[(Z)-1-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]urea;hydrochloride
CID 54607319
N-[(Z)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]benzamide;hydrochloride
CID 5360990
N-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]benzamide
CID 57164040
N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]benzamide;hydron;chloride
CID 172916257
N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-(dimethylamino)benzamide;hydrochloride
CID 54601032
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(N-hydroxy-C-methylcarbonimidoyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 131878179
(7R,9S)-7-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 94725062
N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-ethylbenzamide
CID 54610656
N-[(E)-1-[(2R,4R)-4-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-ethylbenzamide
CID 99655730
(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)-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,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

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-N-[(Z)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-1-N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]cyclopropane-1,2-dicarboxamide;hydrochloride?
The IUPAC name of (1S,2S)-2-N-[(Z)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-1-N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]cyclopropane-1,2-dicarboxamide;hydrochloride (CID 54607530) is (1S,2S)-2-N-[(Z)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-1-N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]cyclopropane-1,2-dicarboxamide;hydrochloride.
What is the SMILES notation for (1S,2S)-2-N-[(Z)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-1-N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]cyclopropane-1,2-dicarboxamide;hydrochloride?
The canonical SMILES for (1S,2S)-2-N-[(Z)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-1-N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]cyclopropane-1,2-dicarboxamide;hydrochloride is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\NC(=O)[C@H]1C[C@@H]1C(=O)N/N=C(\C)[C@]1(O)Cc2c(O)c4c(c(O)c2[C@@H](OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C4=O)C[C@@H]3OC1CC(N)C(O)C(C)O1.Cl.
What is the InChIKey of (1S,2S)-2-N-[(Z)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-1-N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]cyclopropane-1,2-dicarboxamide;hydrochloride?
The InChIKey is BAZSHWBGFDRSCC-AEWSEPRMSA-N. The full InChI is InChI=1S/C59H64N6O20.ClH/c1-20-46(66)30(60)14-36(82-20)84-34-18-58(78,16-28-40(34)54(74)44-42(50(28)70)48(68)24-9-7-11-32(80-5)38(24)52(44)72)22(3)62-64-56(76)26-13-27(26)57(77)65-63-23(4)59(79)17-29-41(35(19-59)85-37-15-31(61)47(67)21(2)83-37)55(75)45-43(51(29)71)49(69)25-10-8-12-33(81-6)39(25)53(45)73;/h7-12,20-21,26-27,30-31,34-37,46-47,66-67,70-71,74-75,78-79H,13-19,60-61H2,1-6H3,(H,64,76)(H,65,77);1H/b62-22-,63-23+;/t20?,21?,26-,27-,30?,31?,34-,35-,36?,37?,46?,47?,58-,59-;/m0./s1.
What are the key properties of (1S,2S)-2-N-[(Z)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-1-N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]cyclopropane-1,2-dicarboxamide;hydrochloride?
(1S,2S)-2-N-[(Z)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-1-N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]cyclopropane-1,2-dicarboxamide;hydrochloride has a molecular weight of 1213.64 g/mol, XLogP of 1.94, 12 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-N-[(Z)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-1-N-[(E)-1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]cyclopropane-1,2-dicarboxamide;hydrochloride is sourced from PubChem (CID 54607530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).