(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-11-[(2S,3R,4S,6R)-6-methyl-4-(methylamino)-3-(2-methylphenoxy)oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one

C47H83N3O12 — CID 166519757

About (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-11-[(2S,3R,4S,6R)-6-methyl-4-(methylamino)-3-(2-methylphenoxy)oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one

(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-11-[(2S,3R,4S,6R)-6-methyl-4-(methylamino)-3-(2-methylphenoxy)oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 166519757) has the molecular formula C47H83N3O12 and a molecular weight of 882.19 g/mol. Its IUPAC name is (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-11-[(2S,3R,4S,6R)-6-methyl-4-(methylamino)-3-(2-methylphenoxy)oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (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-11-[(2S,3R,4S,6R)-6-methyl-4-(methylamino)-3-(2-methylphenoxy)oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 166519757
• Molecular Formula: C47H83N3O12
• Molecular Weight: 882.19 g/mol
• Exact Mass: 881.60
• IUPAC Name: (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-11-[(2S,3R,4S,6R)-6-methyl-4-(methylamino)-3-(2-methylphenoxy)oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one
• 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](NC)[C@H]3Oc3ccccc3C)[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/C47H83N3O12/c1-15-21-49-26-47(55)33(9)58-37(24-45(47,11)56-14)61-38-30(6)41(62-43-39(34(48-13)22-29(5)57-43)59-35-20-18-17-19-28(35)4)44(10,53)23-27(3)25-50-32(8)40(51)46(12,54)36(16-2)60-42(52)31(38)7/h17-20,27,29-34,36-41,43,48-51,53-55H,15-16,21-26H2,1-14H3/t27-,29-,30+,31-,32-,33+,34+,36-,37+,38+,39-,40-,41-,43+,44-,45-,46-,47+/m1/s1
• InChIKey: BYVDRJKNYJJIEO-NSNIQSJTSA-N
• XLogP: 3.98
• TPSA: 198.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.19
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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-11-[(2S,3R,4S,6R)-6-methyl-4-(methylamino)-3-(2-methylphenoxy)oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (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-11-[(2S,3R,4S,6R)-6-methyl-4-(methylamino)-3-(2-methylphenoxy)oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one (CID 166519757) is (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-11-[(2S,3R,4S,6R)-6-methyl-4-(methylamino)-3-(2-methylphenoxy)oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (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-11-[(2S,3R,4S,6R)-6-methyl-4-(methylamino)-3-(2-methylphenoxy)oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (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-11-[(2S,3R,4S,6R)-6-methyl-4-(methylamino)-3-(2-methylphenoxy)oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one 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](NC)[C@H]3Oc3ccccc3C)[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 (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-11-[(2S,3R,4S,6R)-6-methyl-4-(methylamino)-3-(2-methylphenoxy)oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is BYVDRJKNYJJIEO-NSNIQSJTSA-N. The full InChI is InChI=1S/C47H83N3O12/c1-15-21-49-26-47(55)33(9)58-37(24-45(47,11)56-14)61-38-30(6)41(62-43-39(34(48-13)22-29(5)57-43)59-35-20-18-17-19-28(35)4)44(10,53)23-27(3)25-50-32(8)40(51)46(12,54)36(16-2)60-42(52)31(38)7/h17-20,27,29-34,36-41,43,48-51,53-55H,15-16,21-26H2,1-14H3/t27-,29-,30+,31-,32-,33+,34+,36-,37+,38+,39-,40-,41-,43+,44-,45-,46-,47+/m1/s1.

What are the key properties of (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-11-[(2S,3R,4S,6R)-6-methyl-4-(methylamino)-3-(2-methylphenoxy)oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one?

(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-11-[(2S,3R,4S,6R)-6-methyl-4-(methylamino)-3-(2-methylphenoxy)oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 882.19 g/mol, XLogP of 3.98, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (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-11-[(2S,3R,4S,6R)-6-methyl-4-(methylamino)-3-(2-methylphenoxy)oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 166519757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).