7-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid

C57H89N3O17 — CID 11457484

About 7-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid

7-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid (PubChem CID 11457484) has the molecular formula C57H89N3O17 and a molecular weight of 1088.34 g/mol. Its IUPAC name is 7-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
• PubChem CID: 11457484
• Molecular Formula: C57H89N3O17
• Molecular Weight: 1088.34 g/mol
• Exact Mass: 1087.62
• IUPAC Name: 7-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCCc3cc4c5c(c3)c(=O)c(C(=O)O)cn5CCC4)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H](O)[C@]1(C)O
• InChI: InChI=1S/C57H89N3O17/c1-15-41-57(10,69)49(65)32(4)45(62)30(2)27-55(8,70-13)50(77-54-47(64)40(59(11)12)24-31(3)72-54)33(5)48(34(6)53(68)74-41)76-43-28-56(9,71-14)51(35(7)73-43)75-42(61)20-22-58-21-16-18-36-25-37-19-17-23-60-29-39(52(66)67)46(63)38(26-36)44(37)60/h25-26,29-35,40-41,43,47-51,54,58,64-65,69H,15-24,27-28H2,1-14H3,(H,66,67)/t30-,31-,32+,33+,34-,35+,40+,41-,43+,47-,48+,49+,50-,51+,54+,55-,56-,57-/m1/s1
• InChIKey: ACOHLOAFMPIAII-PVQGZEBLSA-N
• XLogP: 4.56
• TPSA: 260.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1088.34
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?

The IUPAC name of 7-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid (CID 11457484) is 7-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-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-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?

The canonical SMILES for 7-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCCc3cc4c5c(c3)c(=O)c(C(=O)O)cn5CCC4)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H](O)[C@]1(C)O.

What is the InChIKey of 7-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?

The InChIKey is ACOHLOAFMPIAII-PVQGZEBLSA-N. The full InChI is InChI=1S/C57H89N3O17/c1-15-41-57(10,69)49(65)32(4)45(62)30(2)27-55(8,70-13)50(77-54-47(64)40(59(11)12)24-31(3)72-54)33(5)48(34(6)53(68)74-41)76-43-28-56(9,71-14)51(35(7)73-43)75-42(61)20-22-58-21-16-18-36-25-37-19-17-23-60-29-39(52(66)67)46(63)38(26-36)44(37)60/h25-26,29-35,40-41,43,47-51,54,58,64-65,69H,15-24,27-28H2,1-14H3,(H,66,67)/t30-,31-,32+,33+,34-,35+,40+,41-,43+,47-,48+,49+,50-,51+,54+,55-,56-,57-/m1/s1.

What are the key properties of 7-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?

7-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid has a molecular weight of 1088.34 g/mol, XLogP of 4.56, 17 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid is sourced from PubChem (CID 11457484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).