[(1R,2R,5R,6S,7S,8R,9R,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] N-butylcarbamate

C36H65N3O11 — CID 46881000

IUPAC[(1R,2R,5R,6S,7S,8R,9R,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] N-butylcarbamate
SMILESCCCCNC(=O)O[C@H]1[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)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@@H]1C
InChIInChI=1S/C36H65N3O11/c1-13-15-16-37-33(42)47-28-22(5)29(48-32-27(40)25(38(10)11)17-21(4)45-32)35(8,44)18-20(3)19-39(12)24(7)30-36(9,50-34(43)49-30)26(14-2)46-31(41)23(28)6/h20-30,32,40,44H,13-19H2,1-12H3,(H,37,42)/t20-,21-,22+,23-,24-,25+,26-,27-,28+,29-,30-,32+,35-,36-/m1/s1
InChIKeyVCQFOEAQRBIEGA-HHCRHIAFSA-N
MW715.93 g/mol
LogP3.69
Rot. Bonds8

About [(1R,2R,5R,6S,7S,8R,9R,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] N-butylcarbamate

[(1R,2R,5R,6S,7S,8R,9R,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] N-butylcarbamate (PubChem CID 46881000) has the molecular formula C36H65N3O11 and a molecular weight of 715.93 g/mol. Its IUPAC name is [(1R,2R,5R,6S,7S,8R,9R,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] N-butylcarbamate.

Molecular Properties

Compound Name[(1R,2R,5R,6S,7S,8R,9R,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] N-butylcarbamate
PubChem CID46881000
Molecular FormulaC36H65N3O11
Molecular Weight715.93 g/mol
Exact Mass715.46
IUPAC Name[(1R,2R,5R,6S,7S,8R,9R,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] N-butylcarbamate
SMILESCCCCNC(=O)O[C@H]1[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)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@@H]1C
InChIInChI=1S/C36H65N3O11/c1-13-15-16-37-33(42)47-28-22(5)29(48-32-27(40)25(38(10)11)17-21(4)45-32)35(8,44)18-20(3)19-39(12)24(7)30-36(9,50-34(43)49-30)26(14-2)46-31(41)23(28)6/h20-30,32,40,44H,13-19H2,1-12H3,(H,37,42)/t20-,21-,22+,23-,24-,25+,26-,27-,28+,29-,30-,32+,35-,36-/m1/s1
InChIKeyVCQFOEAQRBIEGA-HHCRHIAFSA-N
XLogP3.69
TPSA165.56 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.93
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1R,2R,5R,6S,7S,8R,9R,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] N-butylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,6S,7S,8R,9R,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] N-butylcarbamate?
The IUPAC name of [(1R,2R,5R,6S,7S,8R,9R,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] N-butylcarbamate (CID 46881000) is [(1R,2R,5R,6S,7S,8R,9R,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] N-butylcarbamate.
What is the SMILES notation for [(1R,2R,5R,6S,7S,8R,9R,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] N-butylcarbamate?
The canonical SMILES for [(1R,2R,5R,6S,7S,8R,9R,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] N-butylcarbamate is CCCCNC(=O)O[C@H]1[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)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@@H]1C.
What is the InChIKey of [(1R,2R,5R,6S,7S,8R,9R,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] N-butylcarbamate?
The InChIKey is VCQFOEAQRBIEGA-HHCRHIAFSA-N. The full InChI is InChI=1S/C36H65N3O11/c1-13-15-16-37-33(42)47-28-22(5)29(48-32-27(40)25(38(10)11)17-21(4)45-32)35(8,44)18-20(3)19-39(12)24(7)30-36(9,50-34(43)49-30)26(14-2)46-31(41)23(28)6/h20-30,32,40,44H,13-19H2,1-12H3,(H,37,42)/t20-,21-,22+,23-,24-,25+,26-,27-,28+,29-,30-,32+,35-,36-/m1/s1.
What are the key properties of [(1R,2R,5R,6S,7S,8R,9R,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] N-butylcarbamate?
[(1R,2R,5R,6S,7S,8R,9R,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] N-butylcarbamate has a molecular weight of 715.93 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R,6S,7S,8R,9R,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] N-butylcarbamate is sourced from PubChem (CID 46881000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).