(2S,4S)-N-(3-aminocyclobutyl)-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-3,4-dihydro-1H-tetracene-2-carboxamide

C35H41N3O12 — CID 171538641

About (2S,4S)-N-(3-aminocyclobutyl)-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-3,4-dihydro-1H-tetracene-2-carboxamide

(2S,4S)-N-(3-aminocyclobutyl)-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-3,4-dihydro-1H-tetracene-2-carboxamide (PubChem CID 171538641) has the molecular formula C35H41N3O12 and a molecular weight of 695.72 g/mol. Its IUPAC name is (2S,4S)-N-(3-aminocyclobutyl)-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-3,4-dihydro-1H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-(3-aminocyclobutyl)-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-3,4-dihydro-1H-tetracene-2-carboxamide
• PubChem CID: 171538641
• Molecular Formula: C35H41N3O12
• Molecular Weight: 695.72 g/mol
• Exact Mass: 695.27
• IUPAC Name: (2S,4S)-N-(3-aminocyclobutyl)-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-3,4-dihydro-1H-tetracene-2-carboxamide
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NC1CC(N)C1)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/C35H41N3O12/c1-14-31-19(38-7-8-47-33(46-3)32(38)50-31)11-22(48-14)49-21-13-35(44,34(43)37-16-9-15(36)10-16)12-18-24(21)30(42)26-25(28(18)40)27(39)17-5-4-6-20(45-2)23(17)29(26)41/h4-6,14-16,19,21-22,31-33,40,42,44H,7-13,36H2,1-3H3,(H,37,43)/t14-,15?,16?,19-,21-,22-,31+,32+,33-,35-/m0/s1
• InChIKey: SZHQFFXWAVBAAZ-GCBGOTRJSA-N
• XLogP: 0.76
• TPSA: 208.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.72
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(3-aminocyclobutyl)-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-3,4-dihydro-1H-tetracene-2-carboxamide?

The IUPAC name of (2S,4S)-N-(3-aminocyclobutyl)-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-3,4-dihydro-1H-tetracene-2-carboxamide (CID 171538641) is (2S,4S)-N-(3-aminocyclobutyl)-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-3,4-dihydro-1H-tetracene-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-(3-aminocyclobutyl)-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-3,4-dihydro-1H-tetracene-2-carboxamide?

The canonical SMILES for (2S,4S)-N-(3-aminocyclobutyl)-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-3,4-dihydro-1H-tetracene-2-carboxamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NC1CC(N)C1)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 (2S,4S)-N-(3-aminocyclobutyl)-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-3,4-dihydro-1H-tetracene-2-carboxamide?

The InChIKey is SZHQFFXWAVBAAZ-GCBGOTRJSA-N. The full InChI is InChI=1S/C35H41N3O12/c1-14-31-19(38-7-8-47-33(46-3)32(38)50-31)11-22(48-14)49-21-13-35(44,34(43)37-16-9-15(36)10-16)12-18-24(21)30(42)26-25(28(18)40)27(39)17-5-4-6-20(45-2)23(17)29(26)41/h4-6,14-16,19,21-22,31-33,40,42,44H,7-13,36H2,1-3H3,(H,37,43)/t14-,15?,16?,19-,21-,22-,31+,32+,33-,35-/m0/s1.

What are the key properties of (2S,4S)-N-(3-aminocyclobutyl)-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-3,4-dihydro-1H-tetracene-2-carboxamide?

(2S,4S)-N-(3-aminocyclobutyl)-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-3,4-dihydro-1H-tetracene-2-carboxamide has a molecular weight of 695.72 g/mol, XLogP of 0.76, 6 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-(3-aminocyclobutyl)-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-3,4-dihydro-1H-tetracene-2-carboxamide is sourced from PubChem (CID 171538641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).