(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-11-[(2S,3R,4S,6R)-3-(2-methoxypyrimidin-5-yl)oxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

C45H81N5O13 — CID 166519804

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-11-[(2S,3R,4S,6R)-3-(2-methoxypyrimidin-5-yl)oxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-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-11-[(2S,3R,4S,6R)-3-(2-methoxypyrimidin-5-yl)oxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 166519804) has the molecular formula C45H81N5O13 and a molecular weight of 900.16 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-11-[(2S,3R,4S,6R)-3-(2-methoxypyrimidin-5-yl)oxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-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-11-[(2S,3R,4S,6R)-3-(2-methoxypyrimidin-5-yl)oxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 166519804
• Molecular Formula: C45H81N5O13
• Molecular Weight: 900.16 g/mol
• Exact Mass: 899.58
• 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-11-[(2S,3R,4S,6R)-3-(2-methoxypyrimidin-5-yl)oxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-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]3Oc3cnc(OC)nc3)[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/C45H81N5O13/c1-15-17-47-24-45(55)30(8)59-34(20-43(45,10)57-14)62-35-27(5)38(63-40-36(32(46-12)18-26(4)58-40)60-31-22-49-41(56-13)50-23-31)42(9,53)19-25(3)21-48-29(7)37(51)44(11,54)33(16-2)61-39(52)28(35)6/h22-23,25-30,32-38,40,46-48,51,53-55H,15-21,24H2,1-14H3/t25-,26-,27+,28-,29-,30+,32+,33-,34+,35+,36-,37-,38-,40+,42-,43-,44-,45+/m1/s1
• InChIKey: TXHDPCSBDURDJY-BGYCSXEHSA-N
• XLogP: 2.47
• TPSA: 233.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.16
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

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-11-[(2S,3R,4S,6R)-3-(2-methoxypyrimidin-5-yl)oxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-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-11-[(2S,3R,4S,6R)-3-(2-methoxypyrimidin-5-yl)oxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 166519804) 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-11-[(2S,3R,4S,6R)-3-(2-methoxypyrimidin-5-yl)oxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-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-11-[(2S,3R,4S,6R)-3-(2-methoxypyrimidin-5-yl)oxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-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-11-[(2S,3R,4S,6R)-3-(2-methoxypyrimidin-5-yl)oxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-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]3Oc3cnc(OC)nc3)[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-11-[(2S,3R,4S,6R)-3-(2-methoxypyrimidin-5-yl)oxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is TXHDPCSBDURDJY-BGYCSXEHSA-N. The full InChI is InChI=1S/C45H81N5O13/c1-15-17-47-24-45(55)30(8)59-34(20-43(45,10)57-14)62-35-27(5)38(63-40-36(32(46-12)18-26(4)58-40)60-31-22-49-41(56-13)50-23-31)42(9,53)19-25(3)21-48-29(7)37(51)44(11,54)33(16-2)61-39(52)28(35)6/h22-23,25-30,32-38,40,46-48,51,53-55H,15-21,24H2,1-14H3/t25-,26-,27+,28-,29-,30+,32+,33-,34+,35+,36-,37-,38-,40+,42-,43-,44-,45+/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-11-[(2S,3R,4S,6R)-3-(2-methoxypyrimidin-5-yl)oxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-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-11-[(2S,3R,4S,6R)-3-(2-methoxypyrimidin-5-yl)oxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 900.16 g/mol, XLogP of 2.47, 14 rotatable bonds, 7 hydrogen bond donors, and 18 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-11-[(2S,3R,4S,6R)-3-(2-methoxypyrimidin-5-yl)oxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 166519804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).