[(2S,3S,4R,6R)-6-[[(2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-6-methoxy-2,4,6,8,10-pentamethyl-11-oxo-12-oxa-1-azabicyclo[11.1.1]pentadecan-9-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(dimethylamino)ethyl]carbamate

C40H74N4O12 — CID 44516529

About [(2S,3S,4R,6R)-6-[[(2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-6-methoxy-2,4,6,8,10-pentamethyl-11-oxo-12-oxa-1-azabicyclo[11.1.1]pentadecan-9-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(dimethylamino)ethyl]carbamate

[(2S,3S,4R,6R)-6-[[(2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-6-methoxy-2,4,6,8,10-pentamethyl-11-oxo-12-oxa-1-azabicyclo[11.1.1]pentadecan-9-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(dimethylamino)ethyl]carbamate (PubChem CID 44516529) has the molecular formula C40H74N4O12 and a molecular weight of 803.05 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-6-[[(2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-6-methoxy-2,4,6,8,10-pentamethyl-11-oxo-12-oxa-1-azabicyclo[11.1.1]pentadecan-9-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(dimethylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: [(2S,3S,4R,6R)-6-[[(2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-6-methoxy-2,4,6,8,10-pentamethyl-11-oxo-12-oxa-1-azabicyclo[11.1.1]pentadecan-9-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(dimethylamino)ethyl]carbamate
• PubChem CID: 44516529
• Molecular Formula: C40H74N4O12
• Molecular Weight: 803.05 g/mol
• Exact Mass: 802.53
• IUPAC Name: [(2S,3S,4R,6R)-6-[[(2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-6-methoxy-2,4,6,8,10-pentamethyl-11-oxo-12-oxa-1-azabicyclo[11.1.1]pentadecan-9-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(dimethylamino)ethyl]carbamate
• SMILES: CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(OC)C[C@@H](C)[C@H](O)[C@H](C)N3CC(C3)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(=O)NCCN(C)C
• InChI: InChI=1S/C40H74N4O12/c1-22-18-39(7,49-13)34(55-37-32(46)29(43(11)12)17-23(2)51-37)24(3)33(25(4)36(47)53-28-20-44(21-28)26(5)31(22)45)54-30-19-40(8,50-14)35(27(6)52-30)56-38(48)41-15-16-42(9)10/h22-35,37,45-46H,15-21H2,1-14H3,(H,41,48)/t22-,23-,24+,25-,26+,27+,29+,30+,31+,32-,33+,34-,35+,37+,39+,40-/m1/s1
• InChIKey: BJRSDBHVBOXIAQ-SYBFJTIUSA-N
• XLogP: 2.07
• TPSA: 170.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.05
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6R)-6-[[(2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-6-methoxy-2,4,6,8,10-pentamethyl-11-oxo-12-oxa-1-azabicyclo[11.1.1]pentadecan-9-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(dimethylamino)ethyl]carbamate?

The IUPAC name of [(2S,3S,4R,6R)-6-[[(2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-6-methoxy-2,4,6,8,10-pentamethyl-11-oxo-12-oxa-1-azabicyclo[11.1.1]pentadecan-9-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(dimethylamino)ethyl]carbamate (CID 44516529) is [(2S,3S,4R,6R)-6-[[(2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-6-methoxy-2,4,6,8,10-pentamethyl-11-oxo-12-oxa-1-azabicyclo[11.1.1]pentadecan-9-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(dimethylamino)ethyl]carbamate.

What is the SMILES notation for [(2S,3S,4R,6R)-6-[[(2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-6-methoxy-2,4,6,8,10-pentamethyl-11-oxo-12-oxa-1-azabicyclo[11.1.1]pentadecan-9-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(dimethylamino)ethyl]carbamate?

The canonical SMILES for [(2S,3S,4R,6R)-6-[[(2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-6-methoxy-2,4,6,8,10-pentamethyl-11-oxo-12-oxa-1-azabicyclo[11.1.1]pentadecan-9-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(dimethylamino)ethyl]carbamate is CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(OC)C[C@@H](C)[C@H](O)[C@H](C)N3CC(C3)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(=O)NCCN(C)C.

What is the InChIKey of [(2S,3S,4R,6R)-6-[[(2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-6-methoxy-2,4,6,8,10-pentamethyl-11-oxo-12-oxa-1-azabicyclo[11.1.1]pentadecan-9-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(dimethylamino)ethyl]carbamate?

The InChIKey is BJRSDBHVBOXIAQ-SYBFJTIUSA-N. The full InChI is InChI=1S/C40H74N4O12/c1-22-18-39(7,49-13)34(55-37-32(46)29(43(11)12)17-23(2)51-37)24(3)33(25(4)36(47)53-28-20-44(21-28)26(5)31(22)45)54-30-19-40(8,50-14)35(27(6)52-30)56-38(48)41-15-16-42(9)10/h22-35,37,45-46H,15-21H2,1-14H3,(H,41,48)/t22-,23-,24+,25-,26+,27+,29+,30+,31+,32-,33+,34-,35+,37+,39+,40-/m1/s1.

What are the key properties of [(2S,3S,4R,6R)-6-[[(2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-6-methoxy-2,4,6,8,10-pentamethyl-11-oxo-12-oxa-1-azabicyclo[11.1.1]pentadecan-9-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(dimethylamino)ethyl]carbamate?

[(2S,3S,4R,6R)-6-[[(2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-6-methoxy-2,4,6,8,10-pentamethyl-11-oxo-12-oxa-1-azabicyclo[11.1.1]pentadecan-9-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(dimethylamino)ethyl]carbamate has a molecular weight of 803.05 g/mol, XLogP of 2.07, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,6R)-6-[[(2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-6-methoxy-2,4,6,8,10-pentamethyl-11-oxo-12-oxa-1-azabicyclo[11.1.1]pentadecan-9-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(dimethylamino)ethyl]carbamate is sourced from PubChem (CID 44516529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).