[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate

C44H79N3O14 — CID 45482382

IUPAC[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate
SMILESCCCCNC(=O)O[C@H]1[C@H](C)O[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)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]3OC(=O)O[C@]3(C)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC
InChIInChI=1S/C44H79N3O14/c1-16-18-19-45-40(50)59-37-29(8)55-32(22-43(37,10)53-15)57-34-26(5)35(58-39-33(48)30(46(12)13)20-25(4)54-39)42(9,52)21-24(3)23-47(14)28(7)36-44(11,61-41(51)60-36)31(17-2)56-38(49)27(34)6/h24-37,39,48,52H,16-23H2,1-15H3,(H,45,50)/t24-,25-,26+,27-,28-,29+,30+,31-,32+,33-,34+,35-,36-,37+,39+,42+,43-,44-/m1/s1
InChIKeySKOGLYZNUIKCNA-ZYXXSMRWSA-N
MW874.12 g/mol
LogP4.62
Rot. Bonds11

About [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate

[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate (PubChem CID 45482382) has the molecular formula C44H79N3O14 and a molecular weight of 874.12 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate.

Molecular Properties

Compound Name[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate
PubChem CID45482382
Molecular FormulaC44H79N3O14
Molecular Weight874.12 g/mol
Exact Mass873.56
IUPAC Name[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate
SMILESCCCCNC(=O)O[C@H]1[C@H](C)O[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)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]3OC(=O)O[C@]3(C)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC
InChIInChI=1S/C44H79N3O14/c1-16-18-19-45-40(50)59-37-29(8)55-32(22-43(37,10)53-15)57-34-26(5)35(58-39-33(48)30(46(12)13)20-25(4)54-39)42(9,52)21-24(3)23-47(14)28(7)36-44(11,61-41(51)60-36)31(17-2)56-38(49)27(34)6/h24-37,39,48,52H,16-23H2,1-15H3,(H,45,50)/t24-,25-,26+,27-,28-,29+,30+,31-,32+,33-,34+,35-,36-,37+,39+,42+,43-,44-/m1/s1
InChIKeySKOGLYZNUIKCNA-ZYXXSMRWSA-N
XLogP4.62
TPSA193.25 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.12
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate?
The IUPAC name of [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate (CID 45482382) is [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate.
What is the SMILES notation for [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate?
The canonical SMILES for [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate is CCCCNC(=O)O[C@H]1[C@H](C)O[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)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]3OC(=O)O[C@]3(C)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC.
What is the InChIKey of [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate?
The InChIKey is SKOGLYZNUIKCNA-ZYXXSMRWSA-N. The full InChI is InChI=1S/C44H79N3O14/c1-16-18-19-45-40(50)59-37-29(8)55-32(22-43(37,10)53-15)57-34-26(5)35(58-39-33(48)30(46(12)13)20-25(4)54-39)42(9,52)21-24(3)23-47(14)28(7)36-44(11,61-41(51)60-36)31(17-2)56-38(49)27(34)6/h24-37,39,48,52H,16-23H2,1-15H3,(H,45,50)/t24-,25-,26+,27-,28-,29+,30+,31-,32+,33-,34+,35-,36-,37+,39+,42+,43-,44-/m1/s1.
What are the key properties of [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate?
[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate has a molecular weight of 874.12 g/mol, XLogP of 4.62, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-butylcarbamate is sourced from PubChem (CID 45482382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).