(2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-4-[[(2S,4R,6S,7S,9R)-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide

C46H63N3O16 — CID 174301616

About (2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-4-[[(2S,4R,6S,7S,9R)-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide

(2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-4-[[(2S,4R,6S,7S,9R)-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide (PubChem CID 174301616) has the molecular formula C46H63N3O16 and a molecular weight of 914.01 g/mol. Its IUPAC name is (2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-4-[[(2S,4R,6S,7S,9R)-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-4-[[(2S,4R,6S,7S,9R)-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
• PubChem CID: 174301616
• Molecular Formula: C46H63N3O16
• Molecular Weight: 914.01 g/mol
• Exact Mass: 913.42
• IUPAC Name: (2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-4-[[(2S,4R,6S,7S,9R)-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NCCNC(=O)CCOCCOCCOCCOCCC(C)C)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3COCCN32)[C@H](C)O1
• InChI: InChI=1S/C46H63N3O16/c1-26(2)8-13-58-16-18-60-20-21-61-19-17-59-14-9-33(50)47-10-11-48-45(55)46(56)23-29-37(32(24-46)64-35-22-30-44(27(3)63-35)65-34-25-62-15-12-49(30)34)43(54)39-38(41(29)52)40(51)28-6-5-7-31(57-4)36(28)42(39)53/h5-7,26-27,30,32,34-35,44,52,54,56H,8-25H2,1-4H3,(H,47,50)(H,48,55)/t27-,30-,32-,34+,35-,44+,46-/m0/s1
• InChIKey: BOLFLQKMZFLZOK-NZJNVYNXSA-N
• XLogP: 1.91
• TPSA: 239.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.01
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-4-[[(2S,4R,6S,7S,9R)-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?

The IUPAC name of (2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-4-[[(2S,4R,6S,7S,9R)-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide (CID 174301616) is (2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-4-[[(2S,4R,6S,7S,9R)-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide.

What is the SMILES notation for (2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-4-[[(2S,4R,6S,7S,9R)-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?

The canonical SMILES for (2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-4-[[(2S,4R,6S,7S,9R)-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NCCNC(=O)CCOCCOCCOCCOCCC(C)C)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3COCCN32)[C@H](C)O1.

What is the InChIKey of (2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-4-[[(2S,4R,6S,7S,9R)-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?

The InChIKey is BOLFLQKMZFLZOK-NZJNVYNXSA-N. The full InChI is InChI=1S/C46H63N3O16/c1-26(2)8-13-58-16-18-60-20-21-61-19-17-59-14-9-33(50)47-10-11-48-45(55)46(56)23-29-37(32(24-46)64-35-22-30-44(27(3)63-35)65-34-25-62-15-12-49(30)34)43(54)39-38(41(29)52)40(51)28-6-5-7-31(57-4)36(28)42(39)53/h5-7,26-27,30,32,34-35,44,52,54,56H,8-25H2,1-4H3,(H,47,50)(H,48,55)/t27-,30-,32-,34+,35-,44+,46-/m0/s1.

What are the key properties of (2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-4-[[(2S,4R,6S,7S,9R)-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?

(2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-4-[[(2S,4R,6S,7S,9R)-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide has a molecular weight of 914.01 g/mol, XLogP of 1.91, 22 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-4-[[(2S,4R,6S,7S,9R)-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide is sourced from PubChem (CID 174301616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).