[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-7,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-12-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C53H93N3O19 — CID 44563497

About [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-7,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-12-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-7,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-12-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 44563497) has the molecular formula C53H93N3O19 and a molecular weight of 1076.33 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-7,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-12-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-7,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-12-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 44563497
• Molecular Formula: C53H93N3O19
• Molecular Weight: 1076.33 g/mol
• Exact Mass: 1075.64
• IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-7,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-12-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)CCNC(=O)OC(C)(C)C)[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)CCNC(=O)OC(C)(C)C)[C@@]1(C)O
• InChI: InChI=1S/C53H93N3O19/c1-20-35-53(16,65)44(71-37(58)22-24-55-48(63)75-50(11,12)13)30(4)39(59)28(2)26-51(14,64)43(31(5)40(32(6)45(61)69-35)72-38-27-52(15,66-19)42(60)33(7)68-38)73-46-41(34(56(17)18)25-29(3)67-46)70-36(57)21-23-54-47(62)74-49(8,9)10/h28-35,38,40-44,46,60,64-65H,20-27H2,1-19H3,(H,54,62)(H,55,63)/t28-,29-,30+,31+,32-,33+,34+,35-,38+,40+,41-,42+,43-,44-,46+,51+,52-,53+/m1/s1
• InChIKey: MZUKTOHQWLYOMV-UYTOVSHESA-N
• XLogP: 4.72
• TPSA: 282.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1076.33
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-7,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-12-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-7,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-12-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 44563497) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-7,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-12-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-7,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-12-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-7,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-12-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)CCNC(=O)OC(C)(C)C)[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)CCNC(=O)OC(C)(C)C)[C@@]1(C)O.

What is the InChIKey of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-7,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-12-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is MZUKTOHQWLYOMV-UYTOVSHESA-N. The full InChI is InChI=1S/C53H93N3O19/c1-20-35-53(16,65)44(71-37(58)22-24-55-48(63)75-50(11,12)13)30(4)39(59)28(2)26-51(14,64)43(31(5)40(32(6)45(61)69-35)72-38-27-52(15,66-19)42(60)33(7)68-38)73-46-41(34(56(17)18)25-29(3)67-46)70-36(57)21-23-54-47(62)74-49(8,9)10/h28-35,38,40-44,46,60,64-65H,20-27H2,1-19H3,(H,54,62)(H,55,63)/t28-,29-,30+,31+,32-,33+,34+,35-,38+,40+,41-,42+,43-,44-,46+,51+,52-,53+/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-7,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-12-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-7,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-12-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 1076.33 g/mol, XLogP of 4.72, 15 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-7,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-12-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 44563497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).