(2R,4S)-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-1,2,3,4-tetrahydrotetracene-1-carboxamide

C37H41N3O14S — CID 121388741

About (2R,4S)-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-1,2,3,4-tetrahydrotetracene-1-carboxamide

(2R,4S)-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-1,2,3,4-tetrahydrotetracene-1-carboxamide (PubChem CID 121388741) has the molecular formula C37H41N3O14S and a molecular weight of 783.81 g/mol. Its IUPAC name is (2R,4S)-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-1,2,3,4-tetrahydrotetracene-1-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-1,2,3,4-tetrahydrotetracene-1-carboxamide
• PubChem CID: 121388741
• Molecular Formula: C37H41N3O14S
• Molecular Weight: 783.81 g/mol
• Exact Mass: 783.23
• IUPAC Name: (2R,4S)-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-1,2,3,4-tetrahydrotetracene-1-carboxamide
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C(C(=O)NCCN1C(=O)CC(S)C1=O)[C@H](O)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1
• InChI: InChI=1S/C37H41N3O14S/c1-14-33-16(39-9-10-51-37(50-3)36(39)54-33)11-22(52-14)53-19-12-17(41)24(34(47)38-7-8-40-21(42)13-20(55)35(40)48)26-25(19)31(45)28-27(32(26)46)29(43)15-5-4-6-18(49-2)23(15)30(28)44/h4-6,14,16-17,19-20,22,24,33,36-37,41,45-46,55H,7-13H2,1-3H3,(H,38,47)/t14-,16-,17+,19-,20?,22-,24?,33+,36+,37-/m0/s1
• InChIKey: PUHQMNXKKVWZEA-HPTCGRAPSA-N
• XLogP: 0.49
• TPSA: 219.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.81
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	5
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-1,2,3,4-tetrahydrotetracene-1-carboxamide?

The IUPAC name of (2R,4S)-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-1,2,3,4-tetrahydrotetracene-1-carboxamide (CID 121388741) is (2R,4S)-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-1,2,3,4-tetrahydrotetracene-1-carboxamide.

What is the SMILES notation for (2R,4S)-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-1,2,3,4-tetrahydrotetracene-1-carboxamide?

The canonical SMILES for (2R,4S)-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-1,2,3,4-tetrahydrotetracene-1-carboxamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C(C(=O)NCCN1C(=O)CC(S)C1=O)[C@H](O)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1.

What is the InChIKey of (2R,4S)-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-1,2,3,4-tetrahydrotetracene-1-carboxamide?

The InChIKey is PUHQMNXKKVWZEA-HPTCGRAPSA-N. The full InChI is InChI=1S/C37H41N3O14S/c1-14-33-16(39-9-10-51-37(50-3)36(39)54-33)11-22(52-14)53-19-12-17(41)24(34(47)38-7-8-40-21(42)13-20(55)35(40)48)26-25(19)31(45)28-27(32(26)46)29(43)15-5-4-6-18(49-2)23(15)30(28)44/h4-6,14,16-17,19-20,22,24,33,36-37,41,45-46,55H,7-13H2,1-3H3,(H,38,47)/t14-,16-,17+,19-,20?,22-,24?,33+,36+,37-/m0/s1.

What are the key properties of (2R,4S)-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-1,2,3,4-tetrahydrotetracene-1-carboxamide?

(2R,4S)-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-1,2,3,4-tetrahydrotetracene-1-carboxamide has a molecular weight of 783.81 g/mol, XLogP of 0.49, 8 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-1,2,3,4-tetrahydrotetracene-1-carboxamide is sourced from PubChem (CID 121388741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).