1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-(2-methoxy-2-oxoethoxy)imino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid

C58H93N5O20 — CID 91170658

IUPAC1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-(2-methoxy-2-oxoethoxy)imino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCOCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4N(C)C)[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)(O)C[C@@H](C)C(=NOCC(=O)OC)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C58H93N5O20/c1-17-42-58(10,73)49(67)33(4)45(60-77-30-43(64)74-15)31(2)27-56(8,72)50(82-54-47(66)41(61(11)12)25-32(3)78-54)34(5)48(35(6)53(70)80-42)81-44-28-57(9,75-16)51(36(7)79-44)83-55(71)59-22-24-76-23-18-19-37-20-21-40-38(26-37)46(65)39(52(68)69)29-63(40)62(13)14/h20-21,26,29,31-36,41-42,44,47-51,54,66-67,72-73H,17-19,22-25,27-28,30H2,1-16H3,(H,59,71)(H,68,69)/t31-,32-,33+,34+,35-,36+,41+,42-,44+,47-,48+,49-,50-,51+,54+,56-,57-,58-/m1/s1
InChIKeyRKSLQEJNDRQIJA-XXIIWDKBSA-N
MW1180.40 g/mol
LogP3.36
Rot. Bonds20

About 1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-(2-methoxy-2-oxoethoxy)imino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid

1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-(2-methoxy-2-oxoethoxy)imino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 91170658) has the molecular formula C58H93N5O20 and a molecular weight of 1180.40 g/mol. Its IUPAC name is 1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-(2-methoxy-2-oxoethoxy)imino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-(2-methoxy-2-oxoethoxy)imino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID91170658
Molecular FormulaC58H93N5O20
Molecular Weight1180.40 g/mol
Exact Mass1179.64
IUPAC Name1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-(2-methoxy-2-oxoethoxy)imino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCOCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4N(C)C)[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)(O)C[C@@H](C)C(=NOCC(=O)OC)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C58H93N5O20/c1-17-42-58(10,73)49(67)33(4)45(60-77-30-43(64)74-15)31(2)27-56(8,72)50(82-54-47(66)41(61(11)12)25-32(3)78-54)34(5)48(35(6)53(70)80-42)81-44-28-57(9,75-16)51(36(7)79-44)83-55(71)59-22-24-76-23-18-19-37-20-21-40-38(26-37)46(65)39(52(68)69)29-63(40)62(13)14/h20-21,26,29,31-36,41-42,44,47-51,54,66-67,72-73H,17-19,22-25,27-28,30H2,1-16H3,(H,59,71)(H,68,69)/t31-,32-,33+,34+,35-,36+,41+,42-,44+,47-,48+,49-,50-,51+,54+,56-,57-,58-/m1/s1
InChIKeyRKSLQEJNDRQIJA-XXIIWDKBSA-N
XLogP3.36
TPSA314.60 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms83
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001180.40
LogP ≤ 53.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-(2-methoxy-2-oxoethoxy)imino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-(2-methoxy-2-oxoethoxy)imino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-(2-methoxy-2-oxoethoxy)imino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid (CID 91170658) is 1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-(2-methoxy-2-oxoethoxy)imino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-(2-methoxy-2-oxoethoxy)imino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-(2-methoxy-2-oxoethoxy)imino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-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)NCCOCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4N(C)C)[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)(O)C[C@@H](C)C(=NOCC(=O)OC)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of 1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-(2-methoxy-2-oxoethoxy)imino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is RKSLQEJNDRQIJA-XXIIWDKBSA-N. The full InChI is InChI=1S/C58H93N5O20/c1-17-42-58(10,73)49(67)33(4)45(60-77-30-43(64)74-15)31(2)27-56(8,72)50(82-54-47(66)41(61(11)12)25-32(3)78-54)34(5)48(35(6)53(70)80-42)81-44-28-57(9,75-16)51(36(7)79-44)83-55(71)59-22-24-76-23-18-19-37-20-21-40-38(26-37)46(65)39(52(68)69)29-63(40)62(13)14/h20-21,26,29,31-36,41-42,44,47-51,54,66-67,72-73H,17-19,22-25,27-28,30H2,1-16H3,(H,59,71)(H,68,69)/t31-,32-,33+,34+,35-,36+,41+,42-,44+,47-,48+,49-,50-,51+,54+,56-,57-,58-/m1/s1.
What are the key properties of 1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-(2-methoxy-2-oxoethoxy)imino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid?
1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-(2-methoxy-2-oxoethoxy)imino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1180.40 g/mol, XLogP of 3.36, 20 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-(2-methoxy-2-oxoethoxy)imino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 91170658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).