[(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(3-pyridin-3-ylpropyl)carbamate

C41H66N4O12 — CID 155537582

IUPAC[(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(3-pyridin-3-ylpropyl)carbamate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCc2cccnc2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C
InChIInChI=1S/C41H66N4O12/c1-13-30-41(8)35(56-39(49)57-41)25(4)31(44-51-12)23(2)21-40(7,50-11)34(55-37-32(46)29(45(9)10)20-24(3)52-37)26(5)33(27(6)36(47)53-30)54-38(48)43-19-15-17-28-16-14-18-42-22-28/h14,16,18,22-27,29-30,32-35,37,46H,13,15,17,19-21H2,1-12H3,(H,43,48)/b44-31+/t23-,24-,25+,26?,27-,29+,30-,32-,33+,34-,35-,37+,40-,41-/m1/s1
InChIKeyFOAPLWNJEPMPHU-XBVLTNLLSA-N
MW806.99 g/mol
LogP4.89
Rot. Bonds11

About [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(3-pyridin-3-ylpropyl)carbamate

[(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(3-pyridin-3-ylpropyl)carbamate (PubChem CID 155537582) has the molecular formula C41H66N4O12 and a molecular weight of 806.99 g/mol. Its IUPAC name is [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(3-pyridin-3-ylpropyl)carbamate.

Molecular Properties

Compound Name[(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(3-pyridin-3-ylpropyl)carbamate
PubChem CID155537582
Molecular FormulaC41H66N4O12
Molecular Weight806.99 g/mol
Exact Mass806.47
IUPAC Name[(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(3-pyridin-3-ylpropyl)carbamate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCc2cccnc2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C
InChIInChI=1S/C41H66N4O12/c1-13-30-41(8)35(56-39(49)57-41)25(4)31(44-51-12)23(2)21-40(7,50-11)34(55-37-32(46)29(45(9)10)20-24(3)52-37)26(5)33(27(6)36(47)53-30)54-38(48)43-19-15-17-28-16-14-18-42-22-28/h14,16,18,22-27,29-30,32-35,37,46H,13,15,17,19-21H2,1-12H3,(H,43,48)/b44-31+/t23-,24-,25+,26?,27-,29+,30-,32-,33+,34-,35-,37+,40-,41-/m1/s1
InChIKeyFOAPLWNJEPMPHU-XBVLTNLLSA-N
XLogP4.89
TPSA185.80 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.99
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(3-pyridin-3-ylpropyl)carbamate 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,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(3-pyridin-3-ylpropyl)carbamate?
The IUPAC name of [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(3-pyridin-3-ylpropyl)carbamate (CID 155537582) is [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(3-pyridin-3-ylpropyl)carbamate.
What is the SMILES notation for [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(3-pyridin-3-ylpropyl)carbamate?
The canonical SMILES for [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(3-pyridin-3-ylpropyl)carbamate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCc2cccnc2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C.
What is the InChIKey of [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(3-pyridin-3-ylpropyl)carbamate?
The InChIKey is FOAPLWNJEPMPHU-XBVLTNLLSA-N. The full InChI is InChI=1S/C41H66N4O12/c1-13-30-41(8)35(56-39(49)57-41)25(4)31(44-51-12)23(2)21-40(7,50-11)34(55-37-32(46)29(45(9)10)20-24(3)52-37)26(5)33(27(6)36(47)53-30)54-38(48)43-19-15-17-28-16-14-18-42-22-28/h14,16,18,22-27,29-30,32-35,37,46H,13,15,17,19-21H2,1-12H3,(H,43,48)/b44-31+/t23-,24-,25+,26?,27-,29+,30-,32-,33+,34-,35-,37+,40-,41-/m1/s1.
What are the key properties of [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(3-pyridin-3-ylpropyl)carbamate?
[(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(3-pyridin-3-ylpropyl)carbamate has a molecular weight of 806.99 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(3-pyridin-3-ylpropyl)carbamate is sourced from PubChem (CID 155537582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).