[(2S,3R,4R,5S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-(pyridin-3-ylmethyl)carbamate

C44H76N4O13 — CID 23375874

About [(2S,3R,4R,5S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-(pyridin-3-ylmethyl)carbamate

[(2S,3R,4R,5S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-(pyridin-3-ylmethyl)carbamate (PubChem CID 23375874) has the molecular formula C44H76N4O13 and a molecular weight of 869.11 g/mol. Its IUPAC name is [(2S,3R,4R,5S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-(pyridin-3-ylmethyl)carbamate
• PubChem CID: 23375874
• Molecular Formula: C44H76N4O13
• Molecular Weight: 869.11 g/mol
• Exact Mass: 868.54
• IUPAC Name: [(2S,3R,4R,5S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-(pyridin-3-ylmethyl)carbamate
• 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)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@@H](C)[C@@H](OC(=O)NCc2cccnc2)[C@]1(C)O
• InChI: InChI=1S/C44H76N4O13/c1-14-32-44(10,54)38(61-41(52)47-23-30-16-15-17-45-22-30)28(6)46-21-24(2)19-42(8,53)37(60-40-34(49)31(48(11)12)18-25(3)56-40)26(4)35(27(5)39(51)58-32)59-33-20-43(9,55-13)36(50)29(7)57-33/h15-17,22,24-29,31-38,40,46,49-50,53-54H,14,18-21,23H2,1-13H3,(H,47,52)/t24-,25-,26+,27-,28+,29+,31+,32+,33+,34-,35+,36+,37-,38-,40+,42-,43-,44-/m1/s1
• InChIKey: KKEASOVWMAHANL-OZOWCKQYSA-N
• XLogP: 2.89
• TPSA: 219.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.11
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-(pyridin-3-ylmethyl)carbamate?

The IUPAC name of [(2S,3R,4R,5S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-(pyridin-3-ylmethyl)carbamate (CID 23375874) is [(2S,3R,4R,5S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-(pyridin-3-ylmethyl)carbamate.

What is the SMILES notation for [(2S,3R,4R,5S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-(pyridin-3-ylmethyl)carbamate?

The canonical SMILES for [(2S,3R,4R,5S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-(pyridin-3-ylmethyl)carbamate 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)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@@H](C)[C@@H](OC(=O)NCc2cccnc2)[C@]1(C)O.

What is the InChIKey of [(2S,3R,4R,5S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-(pyridin-3-ylmethyl)carbamate?

The InChIKey is KKEASOVWMAHANL-OZOWCKQYSA-N. The full InChI is InChI=1S/C44H76N4O13/c1-14-32-44(10,54)38(61-41(52)47-23-30-16-15-17-45-22-30)28(6)46-21-24(2)19-42(8,53)37(60-40-34(49)31(48(11)12)18-25(3)56-40)26(4)35(27(5)39(51)58-32)59-33-20-43(9,55-13)36(50)29(7)57-33/h15-17,22,24-29,31-38,40,46,49-50,53-54H,14,18-21,23H2,1-13H3,(H,47,52)/t24-,25-,26+,27-,28+,29+,31+,32+,33+,34-,35+,36+,37-,38-,40+,42-,43-,44-/m1/s1.

What are the key properties of [(2S,3R,4R,5S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-(pyridin-3-ylmethyl)carbamate?

[(2S,3R,4R,5S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 869.11 g/mol, XLogP of 2.89, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 23375874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).