1-cyclopropyl-3-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-3-quinolin-6-yloxyoxan-4-yl]-1,3-dimethylurea

C54H89N5O13 — CID 166519894

About 1-cyclopropyl-3-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-3-quinolin-6-yloxyoxan-4-yl]-1,3-dimethylurea

1-cyclopropyl-3-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-3-quinolin-6-yloxyoxan-4-yl]-1,3-dimethylurea (PubChem CID 166519894) has the molecular formula C54H89N5O13 and a molecular weight of 1016.33 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-3-quinolin-6-yloxyoxan-4-yl]-1,3-dimethylurea.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-3-quinolin-6-yloxyoxan-4-yl]-1,3-dimethylurea
• PubChem CID: 166519894
• Molecular Formula: C54H89N5O13
• Molecular Weight: 1016.33 g/mol
• Exact Mass: 1015.65
• IUPAC Name: 1-cyclopropyl-3-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-3-quinolin-6-yloxyoxan-4-yl]-1,3-dimethylurea
• SMILES: CCCNC[C@]1(O)[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C(=O)N(C)C4CC4)[C@H]3Oc3ccc4ncccc4c3)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC
• InChI: InChI=1S/C54H89N5O13/c1-15-23-55-30-54(65)36(8)68-43(28-52(54,10)66-14)71-44-33(5)47(51(9,63)27-31(3)29-57-35(7)46(60)53(11,64)42(16-2)70-48(61)34(44)6)72-49-45(69-39-21-22-40-37(26-39)18-17-24-56-40)41(25-32(4)67-49)59(13)50(62)58(12)38-19-20-38/h17-18,21-22,24,26,31-36,38,41-47,49,55,57,60,63-65H,15-16,19-20,23,25,27-30H2,1-14H3/t31-,32-,33+,34-,35-,36+,41+,42-,43+,44+,45-,46-,47-,49+,51-,52-,53-,54+/m1/s1
• InChIKey: VUWXMVSXGOITDQ-DKRRIQENSA-N
• XLogP: 5.15
• TPSA: 223.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1016.33
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-3-quinolin-6-yloxyoxan-4-yl]-1,3-dimethylurea?

The IUPAC name of 1-cyclopropyl-3-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-3-quinolin-6-yloxyoxan-4-yl]-1,3-dimethylurea (CID 166519894) is 1-cyclopropyl-3-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-3-quinolin-6-yloxyoxan-4-yl]-1,3-dimethylurea.

What is the SMILES notation for 1-cyclopropyl-3-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-3-quinolin-6-yloxyoxan-4-yl]-1,3-dimethylurea?

The canonical SMILES for 1-cyclopropyl-3-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-3-quinolin-6-yloxyoxan-4-yl]-1,3-dimethylurea is CCCNC[C@]1(O)[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C(=O)N(C)C4CC4)[C@H]3Oc3ccc4ncccc4c3)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC.

What is the InChIKey of 1-cyclopropyl-3-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-3-quinolin-6-yloxyoxan-4-yl]-1,3-dimethylurea?

The InChIKey is VUWXMVSXGOITDQ-DKRRIQENSA-N. The full InChI is InChI=1S/C54H89N5O13/c1-15-23-55-30-54(65)36(8)68-43(28-52(54,10)66-14)71-44-33(5)47(51(9,63)27-31(3)29-57-35(7)46(60)53(11,64)42(16-2)70-48(61)34(44)6)72-49-45(69-39-21-22-40-37(26-39)18-17-24-56-40)41(25-32(4)67-49)59(13)50(62)58(12)38-19-20-38/h17-18,21-22,24,26,31-36,38,41-47,49,55,57,60,63-65H,15-16,19-20,23,25,27-30H2,1-14H3/t31-,32-,33+,34-,35-,36+,41+,42-,43+,44+,45-,46-,47-,49+,51-,52-,53-,54+/m1/s1.

What are the key properties of 1-cyclopropyl-3-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-3-quinolin-6-yloxyoxan-4-yl]-1,3-dimethylurea?

1-cyclopropyl-3-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-3-quinolin-6-yloxyoxan-4-yl]-1,3-dimethylurea has a molecular weight of 1016.33 g/mol, XLogP of 5.15, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-3-quinolin-6-yloxyoxan-4-yl]-1,3-dimethylurea is sourced from PubChem (CID 166519894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).