[(2S,4R,6R)-6-[[(1R,2S,5R,6S,7S,8R,9S,11R,12R,13S,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(pyridin-2-ylmethylamino)ethyl]carbamate

C46H79N5O12 — CID 22610427

About [(2S,4R,6R)-6-[[(1R,2S,5R,6S,7S,8R,9S,11R,12R,13S,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(pyridin-2-ylmethylamino)ethyl]carbamate

[(2S,4R,6R)-6-[[(1R,2S,5R,6S,7S,8R,9S,11R,12R,13S,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(pyridin-2-ylmethylamino)ethyl]carbamate (PubChem CID 22610427) has the molecular formula C46H79N5O12 and a molecular weight of 894.16 g/mol. Its IUPAC name is [(2S,4R,6R)-6-[[(1R,2S,5R,6S,7S,8R,9S,11R,12R,13S,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(pyridin-2-ylmethylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: [(2S,4R,6R)-6-[[(1R,2S,5R,6S,7S,8R,9S,11R,12R,13S,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(pyridin-2-ylmethylamino)ethyl]carbamate
• PubChem CID: 22610427
• Molecular Formula: C46H79N5O12
• Molecular Weight: 894.16 g/mol
• Exact Mass: 893.57
• IUPAC Name: [(2S,4R,6R)-6-[[(1R,2S,5R,6S,7S,8R,9S,11R,12R,13S,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(pyridin-2-ylmethylamino)ethyl]carbamate
• SMILES: CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C(OC(=O)NCCNCc3ccccn3)[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)[C@H]2O[C@]1(C)[C@@H](N)[C@@H]2C
• InChI: InChI=1S/C46H79N5O12/c1-14-33-46(10)38(47)27(4)36(63-46)25(2)22-44(8,55)39(61-42-35(52)32(51(11)12)21-26(3)57-42)28(5)37(29(6)41(53)59-33)60-34-23-45(9,56-13)40(30(7)58-34)62-43(54)50-20-19-48-24-31-17-15-16-18-49-31/h15-18,25-30,32-40,42,48,52,55H,14,19-24,47H2,1-13H3,(H,50,54)/t25-,26-,27-,28+,29-,30+,32+,33+,34+,35-,36-,37+,38+,39-,40?,42+,44+,45-,46+/m1/s1
• InChIKey: HKJXJNKCHBDHFE-UTXVMMLASA-N
• XLogP: 3.51
• TPSA: 214.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.16
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,6R)-6-[[(1R,2S,5R,6S,7S,8R,9S,11R,12R,13S,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(pyridin-2-ylmethylamino)ethyl]carbamate?

The IUPAC name of [(2S,4R,6R)-6-[[(1R,2S,5R,6S,7S,8R,9S,11R,12R,13S,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(pyridin-2-ylmethylamino)ethyl]carbamate (CID 22610427) is [(2S,4R,6R)-6-[[(1R,2S,5R,6S,7S,8R,9S,11R,12R,13S,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(pyridin-2-ylmethylamino)ethyl]carbamate.

What is the SMILES notation for [(2S,4R,6R)-6-[[(1R,2S,5R,6S,7S,8R,9S,11R,12R,13S,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(pyridin-2-ylmethylamino)ethyl]carbamate?

The canonical SMILES for [(2S,4R,6R)-6-[[(1R,2S,5R,6S,7S,8R,9S,11R,12R,13S,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(pyridin-2-ylmethylamino)ethyl]carbamate is CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C(OC(=O)NCCNCc3ccccn3)[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)[C@H]2O[C@]1(C)[C@@H](N)[C@@H]2C.

What is the InChIKey of [(2S,4R,6R)-6-[[(1R,2S,5R,6S,7S,8R,9S,11R,12R,13S,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(pyridin-2-ylmethylamino)ethyl]carbamate?

The InChIKey is HKJXJNKCHBDHFE-UTXVMMLASA-N. The full InChI is InChI=1S/C46H79N5O12/c1-14-33-46(10)38(47)27(4)36(63-46)25(2)22-44(8,55)39(61-42-35(52)32(51(11)12)21-26(3)57-42)28(5)37(29(6)41(53)59-33)60-34-23-45(9,56-13)40(30(7)58-34)62-43(54)50-20-19-48-24-31-17-15-16-18-49-31/h15-18,25-30,32-40,42,48,52,55H,14,19-24,47H2,1-13H3,(H,50,54)/t25-,26-,27-,28+,29-,30+,32+,33+,34+,35-,36-,37+,38+,39-,40?,42+,44+,45-,46+/m1/s1.

What are the key properties of [(2S,4R,6R)-6-[[(1R,2S,5R,6S,7S,8R,9S,11R,12R,13S,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(pyridin-2-ylmethylamino)ethyl]carbamate?

[(2S,4R,6R)-6-[[(1R,2S,5R,6S,7S,8R,9S,11R,12R,13S,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(pyridin-2-ylmethylamino)ethyl]carbamate has a molecular weight of 894.16 g/mol, XLogP of 3.51, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,6R)-6-[[(1R,2S,5R,6S,7S,8R,9S,11R,12R,13S,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(pyridin-2-ylmethylamino)ethyl]carbamate is sourced from PubChem (CID 22610427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).