(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[2-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]ethyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C52H86N8O13 — CID 59668057

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[2-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]ethyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[2-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]ethyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 59668057) has the molecular formula C52H86N8O13 and a molecular weight of 1031.30 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[2-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]ethyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[2-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]ethyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 59668057
• Molecular Formula: C52H86N8O13
• Molecular Weight: 1031.30 g/mol
• Exact Mass: 1030.63
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[2-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]ethyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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](O[C@H]2C[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(CCc4ccc(-n5cc(CO)nn5)cc4)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/C52H86N8O13/c1-14-41-52(10,67)45(63)34(6)58(12)26-30(2)24-50(8,66)47(32(4)44(33(5)48(65)71-41)72-42-25-51(9,68-13)46(64)35(7)70-42)73-49-43(62)40(23-31(3)69-49)57(11)21-20-37-27-59(55-53-37)22-19-36-15-17-39(18-16-36)60-28-38(29-61)54-56-60/h15-18,27-28,30-35,40-47,49,61-64,66-67H,14,19-26,29H2,1-13H3/t30-,31-,32+,33-,34-,35+,40+,41-,42+,43-,44+,45-,46+,47-,49+,50-,51-,52-/m1/s1
• InChIKey: XAIJTLLUDLSAQZ-PDMVVDADSA-N
• XLogP: 2.42
• TPSA: 261.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.30
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[2-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]ethyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[2-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]ethyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 59668057) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[2-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]ethyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[2-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]ethyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[2-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]ethyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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](O[C@H]2C[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(CCc4ccc(-n5cc(CO)nn5)cc4)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-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[2-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]ethyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is XAIJTLLUDLSAQZ-PDMVVDADSA-N. The full InChI is InChI=1S/C52H86N8O13/c1-14-41-52(10,67)45(63)34(6)58(12)26-30(2)24-50(8,66)47(32(4)44(33(5)48(65)71-41)72-42-25-51(9,68-13)46(64)35(7)70-42)73-49-43(62)40(23-31(3)69-49)57(11)21-20-37-27-59(55-53-37)22-19-36-15-17-39(18-16-36)60-28-38(29-61)54-56-60/h15-18,27-28,30-35,40-47,49,61-64,66-67H,14,19-26,29H2,1-13H3/t30-,31-,32+,33-,34-,35+,40+,41-,42+,43-,44+,45-,46+,47-,49+,50-,51-,52-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[2-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]ethyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[2-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]ethyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1031.30 g/mol, XLogP of 2.42, 15 rotatable bonds, 6 hydrogen bond donors, and 21 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-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[2-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]ethyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 59668057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).