(7S,9S)-7-(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;carbon dioxide;3,6-diphenyl-1,2,4,5-tetrazine;12,15-diphenyl-5,13,14-triazatricyclo[9.4.0.04,8]pentadeca-12,14-dien-6-one;[4-[[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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[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]carbamoyloxymethyl]phenyl] N-(8-amino-1,4-diphenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate;4-methylidenecyclohexa-2,5-dien-1-one;molecular nitrogen

C175H178N18O45 — CID 159736779

IUPAC(7S,9S)-7-(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;carbon dioxide;3,6-diphenyl-1,2,4,5-tetrazine;12,15-diphenyl-5,13,14-triazatricyclo[9.4.0.04,8]pentadeca-12,14-dien-6-one;[4-[[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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[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]carbamoyloxymethyl]phenyl] N-(8-amino-1,4-diphenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate;4-methylidenecyclohexa-2,5-dien-1-one;molecular nitrogen
SMILESC=C1C=CC(=O)C=C1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(N)C(O)C(C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NC(=O)OCc2ccc(OC(=O)NC3CC/C=C\CCC3N)cc2)C(O)C(C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NC(=O)OCc2ccc(OC(=O)NC3CCC4C(c5ccccc5)=NN=C(c5ccccc5)C4CCC3N)cc2)C(O)C(C)O1.N#N.O=C1CC2CCC3C(c4ccccc4)=NN=C(c4ccccc4)C3CCC2N1.O=C=O.c1ccc(-c2nnc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C58H59N5O15.C44H49N3O15.C27H29NO11.C24H25N3O.C14H10N4.C7H6O.CO2.N2/c1-29-51(66)40(24-44(76-29)78-42-26-58(73,43(65)27-64)25-37-46(42)55(70)48-47(53(37)68)52(67)36-14-9-15-41(74-2)45(36)54(48)69)61-56(71)75-28-30-16-18-33(19-17-30)77-57(72)60-39-23-21-35-34(20-22-38(39)59)49(31-10-5-3-6-11-31)62-63-50(35)32-12-7-4-8-13-32;1-21-37(50)28(47-42(55)59-20-22-12-14-23(15-13-22)61-43(56)46-27-10-6-4-3-5-9-26(27)45)16-32(60-21)62-30-18-44(57,31(49)19-48)17-25-34(30)41(54)36-35(39(25)52)38(51)24-8-7-11-29(58-2)33(24)40(36)53;1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;28-22-15-18-11-12-19-20(13-14-21(18)25-22)24(17-9-5-2-6-10-17)27-26-23(19)16-7-3-1-4-8-16;1-3-7-11(8-4-1)13-15-17-14(18-16-13)12-9-5-2-6-10-12;1-6-2-4-7(8)5-3-6;2-1-3;1-2/h3-19,29,34-35,38-40,42,44,51,64,66,68,70,73H,20-28,59H2,1-2H3,(H,60,72)(H,61,71);3-4,7-8,11-15,21,26-28,30,32,37,48,50,52,54,57H,5-6,9-10,16-20,45H2,1-2H3,(H,46,56)(H,47,55);3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;1-10,18-21H,11-15H2,(H,25,28);1-10H;2-5H,1H2;;/b;4-3-;;;;;;/t29?,34?,35?,38?,39?,40?,42-,44?,51?,58-;21?,26?,27?,28?,30-,32?,37?,44-;10?,13?,15-,17?,22?,27-;;;;;/m000...../s1
InChIKeyNBYDTNMILKCBCA-GPFNCFJRSA-N
MW3253.43 g/mol
LogP15.84
Rot. Bonds31

About (7S,9S)-7-(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;carbon dioxide;3,6-diphenyl-1,2,4,5-tetrazine;12,15-diphenyl-5,13,14-triazatricyclo[9.4.0.04,8]pentadeca-12,14-dien-6-one;[4-[[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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[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]carbamoyloxymethyl]phenyl] N-(8-amino-1,4-diphenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate;4-methylidenecyclohexa-2,5-dien-1-one;molecular nitrogen

(7S,9S)-7-(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;carbon dioxide;3,6-diphenyl-1,2,4,5-tetrazine;12,15-diphenyl-5,13,14-triazatricyclo[9.4.0.04,8]pentadeca-12,14-dien-6-one;[4-[[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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[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]carbamoyloxymethyl]phenyl] N-(8-amino-1,4-diphenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate;4-methylidenecyclohexa-2,5-dien-1-one;molecular nitrogen (PubChem CID 159736779) has the molecular formula C175H178N18O45 and a molecular weight of 3253.43 g/mol. Its IUPAC name is (7S,9S)-7-(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;carbon dioxide;3,6-diphenyl-1,2,4,5-tetrazine;12,15-diphenyl-5,13,14-triazatricyclo[9.4.0.04,8]pentadeca-12,14-dien-6-one;[4-[[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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[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]carbamoyloxymethyl]phenyl] N-(8-amino-1,4-diphenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate;4-methylidenecyclohexa-2,5-dien-1-one;molecular nitrogen.

Molecular Properties

Compound Name(7S,9S)-7-(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;carbon dioxide;3,6-diphenyl-1,2,4,5-tetrazine;12,15-diphenyl-5,13,14-triazatricyclo[9.4.0.04,8]pentadeca-12,14-dien-6-one;[4-[[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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[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]carbamoyloxymethyl]phenyl] N-(8-amino-1,4-diphenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate;4-methylidenecyclohexa-2,5-dien-1-one;molecular nitrogen
PubChem CID159736779
Molecular FormulaC175H178N18O45
Molecular Weight3253.43 g/mol
Exact Mass3251.22
IUPAC Name(7S,9S)-7-(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;carbon dioxide;3,6-diphenyl-1,2,4,5-tetrazine;12,15-diphenyl-5,13,14-triazatricyclo[9.4.0.04,8]pentadeca-12,14-dien-6-one;[4-[[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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[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]carbamoyloxymethyl]phenyl] N-(8-amino-1,4-diphenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate;4-methylidenecyclohexa-2,5-dien-1-one;molecular nitrogen
SMILESC=C1C=CC(=O)C=C1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(N)C(O)C(C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NC(=O)OCc2ccc(OC(=O)NC3CC/C=C\CCC3N)cc2)C(O)C(C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NC(=O)OCc2ccc(OC(=O)NC3CCC4C(c5ccccc5)=NN=C(c5ccccc5)C4CCC3N)cc2)C(O)C(C)O1.N#N.O=C1CC2CCC3C(c4ccccc4)=NN=C(c4ccccc4)C3CCC2N1.O=C=O.c1ccc(-c2nnc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C58H59N5O15.C44H49N3O15.C27H29NO11.C24H25N3O.C14H10N4.C7H6O.CO2.N2/c1-29-51(66)40(24-44(76-29)78-42-26-58(73,43(65)27-64)25-37-46(42)55(70)48-47(53(37)68)52(67)36-14-9-15-41(74-2)45(36)54(48)69)61-56(71)75-28-30-16-18-33(19-17-30)77-57(72)60-39-23-21-35-34(20-22-38(39)59)49(31-10-5-3-6-11-31)62-63-50(35)32-12-7-4-8-13-32;1-21-37(50)28(47-42(55)59-20-22-12-14-23(15-13-22)61-43(56)46-27-10-6-4-3-5-9-26(27)45)16-32(60-21)62-30-18-44(57,31(49)19-48)17-25-34(30)41(54)36-35(39(25)52)38(51)24-8-7-11-29(58-2)33(24)40(36)53;1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;28-22-15-18-11-12-19-20(13-14-21(18)25-22)24(17-9-5-2-6-10-17)27-26-23(19)16-7-3-1-4-8-16;1-3-7-11(8-4-1)13-15-17-14(18-16-13)12-9-5-2-6-10-12;1-6-2-4-7(8)5-3-6;2-1-3;1-2/h3-19,29,34-35,38-40,42,44,51,64,66,68,70,73H,20-28,59H2,1-2H3,(H,60,72)(H,61,71);3-4,7-8,11-15,21,26-28,30,32,37,48,50,52,54,57H,5-6,9-10,16-20,45H2,1-2H3,(H,46,56)(H,47,55);3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;1-10,18-21H,11-15H2,(H,25,28);1-10H;2-5H,1H2;;/b;4-3-;;;;;;/t29?,34?,35?,38?,39?,40?,42-,44?,51?,58-;21?,26?,27?,28?,30-,32?,37?,44-;10?,13?,15-,17?,22?,27-;;;;;/m000...../s1
InChIKeyNBYDTNMILKCBCA-GPFNCFJRSA-N
XLogP15.84
TPSA1000.42 Ų
H-Bond Donors23
H-Bond Acceptors58
Rotatable Bonds31
Heavy Atoms238
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003253.43
LogP ≤ 515.84
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1058

Computed Properties (RDKit)

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

Analyze (7S,9S)-7-(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;carbon dioxide;3,6-diphenyl-1,2,4,5-tetrazine;12,15-diphenyl-5,13,14-triazatricyclo[9.4.0.04,8]pentadeca-12,14-dien-6-one;[4-[[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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[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]carbamoyloxymethyl]phenyl] N-(8-amino-1,4-diphenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate;4-methylidenecyclohexa-2,5-dien-1-one;molecular nitrogen with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-7-(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;carbon dioxide;3,6-diphenyl-1,2,4,5-tetrazine;12,15-diphenyl-5,13,14-triazatricyclo[9.4.0.04,8]pentadeca-12,14-dien-6-one;[4-[[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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[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]carbamoyloxymethyl]phenyl] N-(8-amino-1,4-diphenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate;4-methylidenecyclohexa-2,5-dien-1-one;molecular nitrogen?
The IUPAC name of (7S,9S)-7-(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;carbon dioxide;3,6-diphenyl-1,2,4,5-tetrazine;12,15-diphenyl-5,13,14-triazatricyclo[9.4.0.04,8]pentadeca-12,14-dien-6-one;[4-[[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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[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]carbamoyloxymethyl]phenyl] N-(8-amino-1,4-diphenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate;4-methylidenecyclohexa-2,5-dien-1-one;molecular nitrogen (CID 159736779) is (7S,9S)-7-(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;carbon dioxide;3,6-diphenyl-1,2,4,5-tetrazine;12,15-diphenyl-5,13,14-triazatricyclo[9.4.0.04,8]pentadeca-12,14-dien-6-one;[4-[[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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[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]carbamoyloxymethyl]phenyl] N-(8-amino-1,4-diphenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate;4-methylidenecyclohexa-2,5-dien-1-one;molecular nitrogen.
What is the SMILES notation for (7S,9S)-7-(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;carbon dioxide;3,6-diphenyl-1,2,4,5-tetrazine;12,15-diphenyl-5,13,14-triazatricyclo[9.4.0.04,8]pentadeca-12,14-dien-6-one;[4-[[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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[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]carbamoyloxymethyl]phenyl] N-(8-amino-1,4-diphenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate;4-methylidenecyclohexa-2,5-dien-1-one;molecular nitrogen?
The canonical SMILES for (7S,9S)-7-(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;carbon dioxide;3,6-diphenyl-1,2,4,5-tetrazine;12,15-diphenyl-5,13,14-triazatricyclo[9.4.0.04,8]pentadeca-12,14-dien-6-one;[4-[[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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[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]carbamoyloxymethyl]phenyl] N-(8-amino-1,4-diphenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate;4-methylidenecyclohexa-2,5-dien-1-one;molecular nitrogen is C=C1C=CC(=O)C=C1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(N)C(O)C(C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NC(=O)OCc2ccc(OC(=O)NC3CC/C=C\CCC3N)cc2)C(O)C(C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NC(=O)OCc2ccc(OC(=O)NC3CCC4C(c5ccccc5)=NN=C(c5ccccc5)C4CCC3N)cc2)C(O)C(C)O1.N#N.O=C1CC2CCC3C(c4ccccc4)=NN=C(c4ccccc4)C3CCC2N1.O=C=O.c1ccc(-c2nnc(-c3ccccc3)nn2)cc1.
What is the InChIKey of (7S,9S)-7-(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;carbon dioxide;3,6-diphenyl-1,2,4,5-tetrazine;12,15-diphenyl-5,13,14-triazatricyclo[9.4.0.04,8]pentadeca-12,14-dien-6-one;[4-[[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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[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]carbamoyloxymethyl]phenyl] N-(8-amino-1,4-diphenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate;4-methylidenecyclohexa-2,5-dien-1-one;molecular nitrogen?
The InChIKey is NBYDTNMILKCBCA-GPFNCFJRSA-N. The full InChI is InChI=1S/C58H59N5O15.C44H49N3O15.C27H29NO11.C24H25N3O.C14H10N4.C7H6O.CO2.N2/c1-29-51(66)40(24-44(76-29)78-42-26-58(73,43(65)27-64)25-37-46(42)55(70)48-47(53(37)68)52(67)36-14-9-15-41(74-2)45(36)54(48)69)61-56(71)75-28-30-16-18-33(19-17-30)77-57(72)60-39-23-21-35-34(20-22-38(39)59)49(31-10-5-3-6-11-31)62-63-50(35)32-12-7-4-8-13-32;1-21-37(50)28(47-42(55)59-20-22-12-14-23(15-13-22)61-43(56)46-27-10-6-4-3-5-9-26(27)45)16-32(60-21)62-30-18-44(57,31(49)19-48)17-25-34(30)41(54)36-35(39(25)52)38(51)24-8-7-11-29(58-2)33(24)40(36)53;1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;28-22-15-18-11-12-19-20(13-14-21(18)25-22)24(17-9-5-2-6-10-17)27-26-23(19)16-7-3-1-4-8-16;1-3-7-11(8-4-1)13-15-17-14(18-16-13)12-9-5-2-6-10-12;1-6-2-4-7(8)5-3-6;2-1-3;1-2/h3-19,29,34-35,38-40,42,44,51,64,66,68,70,73H,20-28,59H2,1-2H3,(H,60,72)(H,61,71);3-4,7-8,11-15,21,26-28,30,32,37,48,50,52,54,57H,5-6,9-10,16-20,45H2,1-2H3,(H,46,56)(H,47,55);3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;1-10,18-21H,11-15H2,(H,25,28);1-10H;2-5H,1H2;;/b;4-3-;;;;;;/t29?,34?,35?,38?,39?,40?,42-,44?,51?,58-;21?,26?,27?,28?,30-,32?,37?,44-;10?,13?,15-,17?,22?,27-;;;;;/m000...../s1.
What are the key properties of (7S,9S)-7-(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;carbon dioxide;3,6-diphenyl-1,2,4,5-tetrazine;12,15-diphenyl-5,13,14-triazatricyclo[9.4.0.04,8]pentadeca-12,14-dien-6-one;[4-[[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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[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]carbamoyloxymethyl]phenyl] N-(8-amino-1,4-diphenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate;4-methylidenecyclohexa-2,5-dien-1-one;molecular nitrogen?
(7S,9S)-7-(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;carbon dioxide;3,6-diphenyl-1,2,4,5-tetrazine;12,15-diphenyl-5,13,14-triazatricyclo[9.4.0.04,8]pentadeca-12,14-dien-6-one;[4-[[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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[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]carbamoyloxymethyl]phenyl] N-(8-amino-1,4-diphenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate;4-methylidenecyclohexa-2,5-dien-1-one;molecular nitrogen has a molecular weight of 3253.43 g/mol, XLogP of 15.84, 31 rotatable bonds, 23 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9S)-7-(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;carbon dioxide;3,6-diphenyl-1,2,4,5-tetrazine;12,15-diphenyl-5,13,14-triazatricyclo[9.4.0.04,8]pentadeca-12,14-dien-6-one;[4-[[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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[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]carbamoyloxymethyl]phenyl] N-(8-amino-1,4-diphenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate;4-methylidenecyclohexa-2,5-dien-1-one;molecular nitrogen is sourced from PubChem (CID 159736779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).