(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-(1-pyridin-4-yltriazol-4-yl)ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C46H78N6O11 — CID 134319778

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-(1-pyridin-4-yltriazol-4-yl)ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-(1-pyridin-4-yltriazol-4-yl)ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 134319778) has the molecular formula C46H78N6O11 and a molecular weight of 891.16 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-(1-pyridin-4-yltriazol-4-yl)ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-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-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-(1-pyridin-4-yltriazol-4-yl)ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 134319778
• Molecular Formula: C46H78N6O11
• Molecular Weight: 891.16 g/mol
• Exact Mass: 890.57
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-(1-pyridin-4-yltriazol-4-yl)ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](C2C[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)CCc3cn(-c4ccncc4)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C46H78N6O11/c1-14-36-46(10,58)39(54)30(6)51(12)24-26(2)22-44(8,57)41(28(4)37(29(5)42(56)62-36)35-23-45(9,59-13)40(55)31(7)61-35)63-43-38(53)34(21-27(3)60-43)50(11)20-17-32-25-52(49-48-32)33-15-18-47-19-16-33/h15-16,18-19,25-31,34-41,43,53-55,57-58H,14,17,20-24H2,1-13H3/t26-,27-,28+,29-,30-,31+,34+,35?,36-,37+,38-,39-,40+,41-,43+,44-,45-,46-/m1/s1
• InChIKey: ITHLRXGHFJUXDF-SHJGOESJSA-N
• XLogP: 2.76
• TPSA: 214.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.16
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-(1-pyridin-4-yltriazol-4-yl)ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-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-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-(1-pyridin-4-yltriazol-4-yl)ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 134319778) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-(1-pyridin-4-yltriazol-4-yl)ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-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-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-(1-pyridin-4-yltriazol-4-yl)ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-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-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-(1-pyridin-4-yltriazol-4-yl)ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](C2C[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)CCc3cn(-c4ccncc4)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-(1-pyridin-4-yltriazol-4-yl)ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is ITHLRXGHFJUXDF-SHJGOESJSA-N. The full InChI is InChI=1S/C46H78N6O11/c1-14-36-46(10,58)39(54)30(6)51(12)24-26(2)22-44(8,57)41(28(4)37(29(5)42(56)62-36)35-23-45(9,59-13)40(55)31(7)61-35)63-43-38(53)34(21-27(3)60-43)50(11)20-17-32-25-52(49-48-32)33-15-18-47-19-16-33/h15-16,18-19,25-31,34-41,43,53-55,57-58H,14,17,20-24H2,1-13H3/t26-,27-,28+,29-,30-,31+,34+,35?,36-,37+,38-,39-,40+,41-,43+,44-,45-,46-/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-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-(1-pyridin-4-yltriazol-4-yl)ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-(1-pyridin-4-yltriazol-4-yl)ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 891.16 g/mol, XLogP of 2.76, 10 rotatable bonds, 5 hydrogen bond donors, and 17 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-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-(1-pyridin-4-yltriazol-4-yl)ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 134319778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).