(2S,4S)-N-(2-aminocyclopropyl)-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

C34H39N3O12 — CID 171538618

About (2S,4S)-N-(2-aminocyclopropyl)-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-(2-aminocyclopropyl)-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 171538618) has the molecular formula C34H39N3O12 and a molecular weight of 681.70 g/mol. Its IUPAC name is (2S,4S)-N-(2-aminocyclopropyl)-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-(2-aminocyclopropyl)-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: 171538618
• Molecular Formula: C34H39N3O12
• Molecular Weight: 681.70 g/mol
• Exact Mass: 681.25
• IUPAC Name: (2S,4S)-N-(2-aminocyclopropyl)-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)NC1CC1N)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/C34H39N3O12/c1-13-30-18(37-7-8-46-32(45-3)31(37)49-30)10-21(47-13)48-20-12-34(43,33(42)36-17-9-16(17)35)11-15-23(20)29(41)25-24(27(15)39)26(38)14-5-4-6-19(44-2)22(14)28(25)40/h4-6,13,16-18,20-21,30-32,39,41,43H,7-12,35H2,1-3H3,(H,36,42)/t13-,16?,17?,18-,20-,21-,30+,31+,32-,34-/m0/s1
• InChIKey: DBGPSUHRLHFALP-BRZWFPEOSA-N
• XLogP: 0.37
• TPSA: 208.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.70
LogP ≤ 5	0.37
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-(2-aminocyclopropyl)-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-(2-aminocyclopropyl)-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 171538618) is (2S,4S)-N-(2-aminocyclopropyl)-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-(2-aminocyclopropyl)-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-(2-aminocyclopropyl)-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)NC1CC1N)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-(2-aminocyclopropyl)-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 DBGPSUHRLHFALP-BRZWFPEOSA-N. The full InChI is InChI=1S/C34H39N3O12/c1-13-30-18(37-7-8-46-32(45-3)31(37)49-30)10-21(47-13)48-20-12-34(43,33(42)36-17-9-16(17)35)11-15-23(20)29(41)25-24(27(15)39)26(38)14-5-4-6-19(44-2)22(14)28(25)40/h4-6,13,16-18,20-21,30-32,39,41,43H,7-12,35H2,1-3H3,(H,36,42)/t13-,16?,17?,18-,20-,21-,30+,31+,32-,34-/m0/s1.

What are the key properties of (2S,4S)-N-(2-aminocyclopropyl)-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-(2-aminocyclopropyl)-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 681.70 g/mol, XLogP of 0.37, 6 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-(2-aminocyclopropyl)-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 171538618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).