4-(hydroxymethyl)phenol;[4-(hydroxymethyl)phenyl] (4-nitrophenyl) carbonate;[4-[[(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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[(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]carbamoyloxymethyl]phenyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate

C114H110ClN7O45 — CID 159803648

About 4-(hydroxymethyl)phenol;[4-(hydroxymethyl)phenyl] (4-nitrophenyl) carbonate;[4-[[(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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[(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]carbamoyloxymethyl]phenyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate

4-(hydroxymethyl)phenol;[4-(hydroxymethyl)phenyl] (4-nitrophenyl) carbonate;[4-[[(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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[(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]carbamoyloxymethyl]phenyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate (PubChem CID 159803648) has the molecular formula C114H110ClN7O45 and a molecular weight of 2333.59 g/mol. Its IUPAC name is 4-(hydroxymethyl)phenol;[4-(hydroxymethyl)phenyl] (4-nitrophenyl) carbonate;[4-[[(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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[(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]carbamoyloxymethyl]phenyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate.

Molecular Properties

• Compound Name: 4-(hydroxymethyl)phenol;[4-(hydroxymethyl)phenyl] (4-nitrophenyl) carbonate;[4-[[(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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[(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]carbamoyloxymethyl]phenyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate
• PubChem CID: 159803648
• Molecular Formula: C114H110ClN7O45
• Molecular Weight: 2333.59 g/mol
• Exact Mass: 2331.62
• IUPAC Name: 4-(hydroxymethyl)phenol;[4-(hydroxymethyl)phenyl] (4-nitrophenyl) carbonate;[4-[[(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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[(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]carbamoyloxymethyl]phenyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCc2ccc(OC(=O)NC3CC/C=C\CCC3N)cc2)[C@H](O)[C@H](C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCc2ccc(OC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)[C@H](O)[C@H](C)O1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.O=C(Oc1ccc(CO)cc1)Oc1ccc([N+](=O)[O-])cc1.OCc1ccc(O)cc1
• InChI: InChI=1S/C44H49N3O15.C42H38N2O18.C14H11NO6.C7H4ClNO4.C7H8O2/c1-21-37(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;1-19-35(47)26(43-40(52)58-18-20-6-10-22(11-7-20)60-41(53)61-23-12-8-21(9-13-23)44(55)56)14-30(59-19)62-28-16-42(54,29(46)17-45)15-25-32(28)39(51)34-33(37(25)49)36(48)24-4-3-5-27(57-2)31(24)38(34)50;16-9-10-1-5-12(6-2-10)20-14(17)21-13-7-3-11(4-8-13)15(18)19;8-7(10)13-6-3-1-5(2-4-6)9(11)12;8-5-6-1-3-7(9)4-2-6/h3-4,7-8,11-15,21,26-28,30,32,37,48,50,52,54,57H,5-6,9-10,16-20,45H2,1-2H3,(H,46,56)(H,47,55);3-13,19,26,28,30,35,45,47,49,51,54H,14-18H2,1-2H3,(H,43,52);1-8,16H,9H2;1-4H;1-4,8-9H,5H2/b4-3-;;;;/t21-,26?,27?,28-,30-,32-,37+,44-;19-,26-,28-,30-,35+,42-;;;/m00.../s1
• InChIKey: NKCMTHCODJWURH-ZWXNUVJSSA-N
• XLogP: 12.22
• TPSA: 788.58 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 46
• Rotatable Bonds: 28
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2333.59
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)phenol;[4-(hydroxymethyl)phenyl] (4-nitrophenyl) carbonate;[4-[[(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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[(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]carbamoyloxymethyl]phenyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate?

The IUPAC name of 4-(hydroxymethyl)phenol;[4-(hydroxymethyl)phenyl] (4-nitrophenyl) carbonate;[4-[[(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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[(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]carbamoyloxymethyl]phenyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate (CID 159803648) is 4-(hydroxymethyl)phenol;[4-(hydroxymethyl)phenyl] (4-nitrophenyl) carbonate;[4-[[(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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[(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]carbamoyloxymethyl]phenyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate.

What is the SMILES notation for 4-(hydroxymethyl)phenol;[4-(hydroxymethyl)phenyl] (4-nitrophenyl) carbonate;[4-[[(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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[(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]carbamoyloxymethyl]phenyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate?

The canonical SMILES for 4-(hydroxymethyl)phenol;[4-(hydroxymethyl)phenyl] (4-nitrophenyl) carbonate;[4-[[(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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[(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]carbamoyloxymethyl]phenyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCc2ccc(OC(=O)NC3CC/C=C\CCC3N)cc2)[C@H](O)[C@H](C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCc2ccc(OC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)[C@H](O)[C@H](C)O1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.O=C(Oc1ccc(CO)cc1)Oc1ccc([N+](=O)[O-])cc1.OCc1ccc(O)cc1.

What is the InChIKey of 4-(hydroxymethyl)phenol;[4-(hydroxymethyl)phenyl] (4-nitrophenyl) carbonate;[4-[[(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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[(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]carbamoyloxymethyl]phenyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate?

The InChIKey is NKCMTHCODJWURH-ZWXNUVJSSA-N. The full InChI is InChI=1S/C44H49N3O15.C42H38N2O18.C14H11NO6.C7H4ClNO4.C7H8O2/c1-21-37(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;1-19-35(47)26(43-40(52)58-18-20-6-10-22(11-7-20)60-41(53)61-23-12-8-21(9-13-23)44(55)56)14-30(59-19)62-28-16-42(54,29(46)17-45)15-25-32(28)39(51)34-33(37(25)49)36(48)24-4-3-5-27(57-2)31(24)38(34)50;16-9-10-1-5-12(6-2-10)20-14(17)21-13-7-3-11(4-8-13)15(18)19;8-7(10)13-6-3-1-5(2-4-6)9(11)12;8-5-6-1-3-7(9)4-2-6/h3-4,7-8,11-15,21,26-28,30,32,37,48,50,52,54,57H,5-6,9-10,16-20,45H2,1-2H3,(H,46,56)(H,47,55);3-13,19,26,28,30,35,45,47,49,51,54H,14-18H2,1-2H3,(H,43,52);1-8,16H,9H2;1-4H;1-4,8-9H,5H2/b4-3-;;;;/t21-,26?,27?,28-,30-,32-,37+,44-;19-,26-,28-,30-,35+,42-;;;/m00.../s1.

What are the key properties of 4-(hydroxymethyl)phenol;[4-(hydroxymethyl)phenyl] (4-nitrophenyl) carbonate;[4-[[(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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[(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]carbamoyloxymethyl]phenyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate?

4-(hydroxymethyl)phenol;[4-(hydroxymethyl)phenyl] (4-nitrophenyl) carbonate;[4-[[(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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[(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]carbamoyloxymethyl]phenyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate has a molecular weight of 2333.59 g/mol, XLogP of 12.22, 28 rotatable bonds, 17 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(hydroxymethyl)phenol;[4-(hydroxymethyl)phenyl] (4-nitrophenyl) carbonate;[4-[[(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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[(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]carbamoyloxymethyl]phenyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate is sourced from PubChem (CID 159803648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).