7-[2-[[3-[(2S)-6-[(2R,3S,5R,6R)-1-(4,5-dihydroxy-4-methylhexan-3-yl)oxy-5-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-1,9-dioxononan-3-yl]oxy-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylsulfonyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid

C56H89N3O19S — CID 89194631

About 7-[2-[[3-[(2S)-6-[(2R,3S,5R,6R)-1-(4,5-dihydroxy-4-methylhexan-3-yl)oxy-5-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-1,9-dioxononan-3-yl]oxy-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylsulfonyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid

7-[2-[[3-[(2S)-6-[(2R,3S,5R,6R)-1-(4,5-dihydroxy-4-methylhexan-3-yl)oxy-5-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-1,9-dioxononan-3-yl]oxy-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylsulfonyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid (PubChem CID 89194631) has the molecular formula C56H89N3O19S and a molecular weight of 1140.40 g/mol. Its IUPAC name is 7-[2-[[3-[(2S)-6-[(2R,3S,5R,6R)-1-(4,5-dihydroxy-4-methylhexan-3-yl)oxy-5-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-1,9-dioxononan-3-yl]oxy-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylsulfonyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[2-[[3-[(2S)-6-[(2R,3S,5R,6R)-1-(4,5-dihydroxy-4-methylhexan-3-yl)oxy-5-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-1,9-dioxononan-3-yl]oxy-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylsulfonyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
• PubChem CID: 89194631
• Molecular Formula: C56H89N3O19S
• Molecular Weight: 1140.40 g/mol
• Exact Mass: 1139.58
• IUPAC Name: 7-[2-[[3-[(2S)-6-[(2R,3S,5R,6R)-1-(4,5-dihydroxy-4-methylhexan-3-yl)oxy-5-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-1,9-dioxononan-3-yl]oxy-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylsulfonyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
• SMILES: CCC(OC(=O)[C@H](C)[C@@H](OC1CC(C)(OC)C(OC(=O)CCNCCS(=O)(=O)c2cc3c4c(c2)c(=O)c(C(=O)O)cn4C(C)CC3)[C@H](C)O1)C(C)[C@@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)C1O)[C@@](C)(CC(C)C=O)OC)C(C)(O)C(C)O
• InChI: InChI=1S/C56H89N3O19S/c1-16-42(56(11,68)36(8)61)75-52(67)34(6)48(33(5)49(54(9,71-14)26-30(2)29-60)78-53-47(64)41(58(12)13)23-32(4)73-53)77-44-27-55(10,72-15)50(35(7)74-44)76-43(62)19-20-57-21-22-79(69,70)38-24-37-18-17-31(3)59-28-40(51(65)66)46(63)39(25-38)45(37)59/h24-25,28-36,41-42,44,47-50,53,57,61,64,68H,16-23,26-27H2,1-15H3,(H,65,66)/t30?,31?,32-,33?,34-,35+,36?,41+,42?,44?,47?,48+,49-,50?,53+,54-,55?,56?/m1/s1
• InChIKey: VLUHZBCPIJDVEU-WPVXQEPKSA-N
• XLogP: 3.96
• TPSA: 294.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1140.40
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[3-[(2S)-6-[(2R,3S,5R,6R)-1-(4,5-dihydroxy-4-methylhexan-3-yl)oxy-5-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-1,9-dioxononan-3-yl]oxy-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylsulfonyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?

The IUPAC name of 7-[2-[[3-[(2S)-6-[(2R,3S,5R,6R)-1-(4,5-dihydroxy-4-methylhexan-3-yl)oxy-5-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-1,9-dioxononan-3-yl]oxy-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylsulfonyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid (CID 89194631) is 7-[2-[[3-[(2S)-6-[(2R,3S,5R,6R)-1-(4,5-dihydroxy-4-methylhexan-3-yl)oxy-5-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-1,9-dioxononan-3-yl]oxy-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylsulfonyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid.

What is the SMILES notation for 7-[2-[[3-[(2S)-6-[(2R,3S,5R,6R)-1-(4,5-dihydroxy-4-methylhexan-3-yl)oxy-5-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-1,9-dioxononan-3-yl]oxy-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylsulfonyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?

The canonical SMILES for 7-[2-[[3-[(2S)-6-[(2R,3S,5R,6R)-1-(4,5-dihydroxy-4-methylhexan-3-yl)oxy-5-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-1,9-dioxononan-3-yl]oxy-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylsulfonyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid is CCC(OC(=O)[C@H](C)[C@@H](OC1CC(C)(OC)C(OC(=O)CCNCCS(=O)(=O)c2cc3c4c(c2)c(=O)c(C(=O)O)cn4C(C)CC3)[C@H](C)O1)C(C)[C@@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)C1O)[C@@](C)(CC(C)C=O)OC)C(C)(O)C(C)O.

What is the InChIKey of 7-[2-[[3-[(2S)-6-[(2R,3S,5R,6R)-1-(4,5-dihydroxy-4-methylhexan-3-yl)oxy-5-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-1,9-dioxononan-3-yl]oxy-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylsulfonyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?

The InChIKey is VLUHZBCPIJDVEU-WPVXQEPKSA-N. The full InChI is InChI=1S/C56H89N3O19S/c1-16-42(56(11,68)36(8)61)75-52(67)34(6)48(33(5)49(54(9,71-14)26-30(2)29-60)78-53-47(64)41(58(12)13)23-32(4)73-53)77-44-27-55(10,72-15)50(35(7)74-44)76-43(62)19-20-57-21-22-79(69,70)38-24-37-18-17-31(3)59-28-40(51(65)66)46(63)39(25-38)45(37)59/h24-25,28-36,41-42,44,47-50,53,57,61,64,68H,16-23,26-27H2,1-15H3,(H,65,66)/t30?,31?,32-,33?,34-,35+,36?,41+,42?,44?,47?,48+,49-,50?,53+,54-,55?,56?/m1/s1.

What are the key properties of 7-[2-[[3-[(2S)-6-[(2R,3S,5R,6R)-1-(4,5-dihydroxy-4-methylhexan-3-yl)oxy-5-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-1,9-dioxononan-3-yl]oxy-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylsulfonyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?

7-[2-[[3-[(2S)-6-[(2R,3S,5R,6R)-1-(4,5-dihydroxy-4-methylhexan-3-yl)oxy-5-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-1,9-dioxononan-3-yl]oxy-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylsulfonyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid has a molecular weight of 1140.40 g/mol, XLogP of 3.96, 28 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[[3-[(2S)-6-[(2R,3S,5R,6R)-1-(4,5-dihydroxy-4-methylhexan-3-yl)oxy-5-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-1,9-dioxononan-3-yl]oxy-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylsulfonyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid is sourced from PubChem (CID 89194631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).