(2S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-[[1-(4-ethylphenyl)triazol-4-yl]methoxymethyl]-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-1-oxa-4-azacyclopentadecan-15-one

C48H81N5O12 — CID 155511779

About (2S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-[[1-(4-ethylphenyl)triazol-4-yl]methoxymethyl]-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-1-oxa-4-azacyclopentadecan-15-one

(2S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-[[1-(4-ethylphenyl)triazol-4-yl]methoxymethyl]-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-1-oxa-4-azacyclopentadecan-15-one (PubChem CID 155511779) has the molecular formula C48H81N5O12 and a molecular weight of 920.20 g/mol. Its IUPAC name is (2S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-[[1-(4-ethylphenyl)triazol-4-yl]methoxymethyl]-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-1-oxa-4-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-[[1-(4-ethylphenyl)triazol-4-yl]methoxymethyl]-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-1-oxa-4-azacyclopentadecan-15-one
• PubChem CID: 155511779
• Molecular Formula: C48H81N5O12
• Molecular Weight: 920.20 g/mol
• Exact Mass: 919.59
• IUPAC Name: (2S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-[[1-(4-ethylphenyl)triazol-4-yl]methoxymethyl]-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-1-oxa-4-azacyclopentadecan-15-one
• SMILES: CCc1ccc(-n2cc(COC[C@@H]3CN(C)C[C@@H](C)[C@@H](O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O3)nn2)cc1
• InChI: InChI=1S/C48H81N5O12/c1-15-34-16-18-36(19-17-34)53-24-35(49-50-53)26-60-27-37-25-52(12)23-29(3)40(54)28(2)21-48(9,59-14)44(65-46-41(55)38(51(10)11)20-30(4)61-46)31(5)42(32(6)45(57)63-37)64-39-22-47(8,58-13)43(56)33(7)62-39/h16-19,24,28-33,37-44,46,54-56H,15,20-23,25-27H2,1-14H3/t28-,29-,30-,31+,32-,33+,37+,38+,39+,40+,41-,42+,43+,44-,46+,47-,48-/m1/s1
• InChIKey: QKCRSDSPWZKTSE-OXAKJOOVSA-N
• XLogP: 4.00
• TPSA: 188.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.20
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-[[1-(4-ethylphenyl)triazol-4-yl]methoxymethyl]-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-1-oxa-4-azacyclopentadecan-15-one?

The IUPAC name of (2S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-[[1-(4-ethylphenyl)triazol-4-yl]methoxymethyl]-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-1-oxa-4-azacyclopentadecan-15-one (CID 155511779) is (2S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-[[1-(4-ethylphenyl)triazol-4-yl]methoxymethyl]-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-1-oxa-4-azacyclopentadecan-15-one.

What is the SMILES notation for (2S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-[[1-(4-ethylphenyl)triazol-4-yl]methoxymethyl]-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-1-oxa-4-azacyclopentadecan-15-one?

The canonical SMILES for (2S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-[[1-(4-ethylphenyl)triazol-4-yl]methoxymethyl]-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-1-oxa-4-azacyclopentadecan-15-one is CCc1ccc(-n2cc(COC[C@@H]3CN(C)C[C@@H](C)[C@@H](O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O3)nn2)cc1.

What is the InChIKey of (2S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-[[1-(4-ethylphenyl)triazol-4-yl]methoxymethyl]-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-1-oxa-4-azacyclopentadecan-15-one?

The InChIKey is QKCRSDSPWZKTSE-OXAKJOOVSA-N. The full InChI is InChI=1S/C48H81N5O12/c1-15-34-16-18-36(19-17-34)53-24-35(49-50-53)26-60-27-37-25-52(12)23-29(3)40(54)28(2)21-48(9,59-14)44(65-46-41(55)38(51(10)11)20-30(4)61-46)31(5)42(32(6)45(57)63-37)64-39-22-47(8,58-13)43(56)33(7)62-39/h16-19,24,28-33,37-44,46,54-56H,15,20-23,25-27H2,1-14H3/t28-,29-,30-,31+,32-,33+,37+,38+,39+,40+,41-,42+,43+,44-,46+,47-,48-/m1/s1.

What are the key properties of (2S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-[[1-(4-ethylphenyl)triazol-4-yl]methoxymethyl]-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-1-oxa-4-azacyclopentadecan-15-one?

(2S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-[[1-(4-ethylphenyl)triazol-4-yl]methoxymethyl]-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-1-oxa-4-azacyclopentadecan-15-one has a molecular weight of 920.20 g/mol, XLogP of 4.00, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-[[1-(4-ethylphenyl)triazol-4-yl]methoxymethyl]-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-1-oxa-4-azacyclopentadecan-15-one is sourced from PubChem (CID 155511779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).