[4-[[(3S,4R,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

C44H49N3O15 — CID 129155973

About [4-[[(3S,4R,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-[[(3S,4R,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 (PubChem CID 129155973) has the molecular formula C44H49N3O15 and a molecular weight of 859.88 g/mol. Its IUPAC name is [4-[[(3S,4R,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.

Molecular Properties

• Compound Name: [4-[[(3S,4R,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
• PubChem CID: 129155973
• Molecular Formula: C44H49N3O15
• Molecular Weight: 859.88 g/mol
• Exact Mass: 859.32
• IUPAC Name: [4-[[(3S,4R,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
• 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(C)O1
• InChI: InChI=1S/C44H49N3O15/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/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)/b4-3-/t21?,26?,27?,28-,30+,32+,37-,44+/m1/s1
• InChIKey: DNRPDXGWICBZGH-RIPHBHFTSA-N
• XLogP: 2.88
• TPSA: 282.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.88
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(3S,4R,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?

The IUPAC name of [4-[[(3S,4R,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 (CID 129155973) is [4-[[(3S,4R,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.

What is the SMILES notation for [4-[[(3S,4R,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?

The canonical SMILES for [4-[[(3S,4R,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 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(C)O1.

What is the InChIKey of [4-[[(3S,4R,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?

The InChIKey is DNRPDXGWICBZGH-RIPHBHFTSA-N. The full InChI is InChI=1S/C44H49N3O15/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/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)/b4-3-/t21?,26?,27?,28-,30+,32+,37-,44+/m1/s1.

What are the key properties of [4-[[(3S,4R,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-[[(3S,4R,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 has a molecular weight of 859.88 g/mol, XLogP of 2.88, 10 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(3S,4R,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 is sourced from PubChem (CID 129155973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).