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

C46H76N4O12 — CID 10418194

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

(2S,4R,6S)-6-[[(2R,5R,6S,7S,8R,9R,11R,12S,13S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,14-dioxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyl-N-[2-(pyridin-2-ylmethylamino)ethyl]oxane-3-carboxamide (PubChem CID 10418194) has the molecular formula C46H76N4O12 and a molecular weight of 877.13 g/mol. Its IUPAC name is (2S,4R,6S)-6-[[(2R,5R,6S,7S,8R,9R,11R,12S,13S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,14-dioxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyl-N-[2-(pyridin-2-ylmethylamino)ethyl]oxane-3-carboxamide.

Molecular Properties

• Compound Name: (2S,4R,6S)-6-[[(2R,5R,6S,7S,8R,9R,11R,12S,13S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,14-dioxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyl-N-[2-(pyridin-2-ylmethylamino)ethyl]oxane-3-carboxamide
• PubChem CID: 10418194
• Molecular Formula: C46H76N4O12
• Molecular Weight: 877.13 g/mol
• Exact Mass: 876.55
• IUPAC Name: (2S,4R,6S)-6-[[(2R,5R,6S,7S,8R,9R,11R,12S,13S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,14-dioxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyl-N-[2-(pyridin-2-ylmethylamino)ethyl]oxane-3-carboxamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C(C(=O)NCCNCc3ccccn3)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2OC1(C)C(=O)[C@H]2C
• InChI: InChI=1S/C46H76N4O12/c1-14-33-46(10)39(52)27(4)37(62-46)25(2)22-44(8,55)40(61-43-36(51)32(50(11)12)21-26(3)57-43)28(5)38(29(6)42(54)59-33)60-34-23-45(9,56-13)35(30(7)58-34)41(53)49-20-19-47-24-31-17-15-16-18-48-31/h15-18,25-30,32-38,40,43,47,51,55H,14,19-24H2,1-13H3,(H,49,53)/t25-,26-,27+,28+,29-,30+,32+,33-,34+,35?,36-,37+,38+,40-,43?,44-,45-,46?/m1/s1
• InChIKey: WIRMTLBEXMIZIV-JEAFIBOJSA-N
• XLogP: 3.39
• TPSA: 196.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.13
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4R,6S)-6-[[(2R,5R,6S,7S,8R,9R,11R,12S,13S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,14-dioxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyl-N-[2-(pyridin-2-ylmethylamino)ethyl]oxane-3-carboxamide (CID 10418194) is (2S,4R,6S)-6-[[(2R,5R,6S,7S,8R,9R,11R,12S,13S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,14-dioxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyl-N-[2-(pyridin-2-ylmethylamino)ethyl]oxane-3-carboxamide.

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

The canonical SMILES for (2S,4R,6S)-6-[[(2R,5R,6S,7S,8R,9R,11R,12S,13S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,14-dioxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyl-N-[2-(pyridin-2-ylmethylamino)ethyl]oxane-3-carboxamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C(C(=O)NCCNCc3ccccn3)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2OC1(C)C(=O)[C@H]2C.

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

The InChIKey is WIRMTLBEXMIZIV-JEAFIBOJSA-N. The full InChI is InChI=1S/C46H76N4O12/c1-14-33-46(10)39(52)27(4)37(62-46)25(2)22-44(8,55)40(61-43-36(51)32(50(11)12)21-26(3)57-43)28(5)38(29(6)42(54)59-33)60-34-23-45(9,56-13)35(30(7)58-34)41(53)49-20-19-47-24-31-17-15-16-18-48-31/h15-18,25-30,32-38,40,43,47,51,55H,14,19-24H2,1-13H3,(H,49,53)/t25-,26-,27+,28+,29-,30+,32+,33-,34+,35?,36-,37+,38+,40-,43?,44-,45-,46?/m1/s1.

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

(2S,4R,6S)-6-[[(2R,5R,6S,7S,8R,9R,11R,12S,13S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,14-dioxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyl-N-[2-(pyridin-2-ylmethylamino)ethyl]oxane-3-carboxamide has a molecular weight of 877.13 g/mol, XLogP of 3.39, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,6S)-6-[[(2R,5R,6S,7S,8R,9R,11R,12S,13S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,14-dioxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyl-N-[2-(pyridin-2-ylmethylamino)ethyl]oxane-3-carboxamide is sourced from PubChem (CID 10418194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).