[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(2-nitrophenyl)acetate

C50H72N6O13 — CID 11636571

IUPAC[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(2-nitrophenyl)acetate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccc2[N+](=O)[O-])C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc4cccnc43)C(=O)O[C@]12C
InChIInChI=1S/C50H72N6O13/c1-12-38-50(9)43(55(48(61)69-50)24-17-16-23-54-28-52-35-20-18-22-51-45(35)54)31(5)40(58)29(3)27-49(8,64-11)44(68-47-41(59)37(53(10)13-2)25-30(4)65-47)32(6)42(33(7)46(60)66-38)67-39(57)26-34-19-14-15-21-36(34)56(62)63/h14-15,18-22,28-33,37-38,41-44,47,59H,12-13,16-17,23-27H2,1-11H3/t29-,30-,31+,32?,33-,37+,38-,41-,42+,43-,44-,47+,49-,50-/m1/s1
InChIKeyXCLDHEUUNFUGCS-NTXVDEHSSA-N
MW965.15 g/mol
LogP6.30
Rot. Bonds15

About [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(2-nitrophenyl)acetate

[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(2-nitrophenyl)acetate (PubChem CID 11636571) has the molecular formula C50H72N6O13 and a molecular weight of 965.15 g/mol. Its IUPAC name is [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(2-nitrophenyl)acetate
PubChem CID11636571
Molecular FormulaC50H72N6O13
Molecular Weight965.15 g/mol
Exact Mass964.52
IUPAC Name[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(2-nitrophenyl)acetate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccc2[N+](=O)[O-])C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc4cccnc43)C(=O)O[C@]12C
InChIInChI=1S/C50H72N6O13/c1-12-38-50(9)43(55(48(61)69-50)24-17-16-23-54-28-52-35-20-18-22-51-45(35)54)31(5)40(58)29(3)27-49(8,64-11)44(68-47-41(59)37(53(10)13-2)25-30(4)65-47)32(6)42(33(7)46(60)66-38)67-39(57)26-34-19-14-15-21-36(34)56(62)63/h14-15,18-22,28-33,37-38,41-44,47,59H,12-13,16-17,23-27H2,1-11H3/t29-,30-,31+,32?,33-,37+,38-,41-,42+,43-,44-,47+,49-,50-/m1/s1
InChIKeyXCLDHEUUNFUGCS-NTXVDEHSSA-N
XLogP6.30
TPSA224.22 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.15
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(2-nitrophenyl)acetate with MolForge

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Related Compounds

[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2R,3S,4R,6S)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate
CID 11542529
[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2R,3S,4R,6S)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-1-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate
CID 11714942
[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2R,3S,4R,6S)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(2-methylbenzimidazol-1-yl)butyl]-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate
CID 11586072
[(1S,2R,5R,6S,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 3-methylbutanoate
CID 11457166
[(1S,2R,5R,7S,8R,9R,11R,13R,14R)-15-[4-(benzotriazol-1-yl)butyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-2,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate
CID 16725523
[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[3-[6-(dimethylamino)purin-9-yl]propylamino]-2-ethyl-8-[(2R,3S,4R,6S)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate
CID 11686694
(1S,2R,5R,7R,8R,9R,11R,13R,14S)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 16738114
[(1S,2R,5R,7S,8R,9R,11R,13R,14R)-15-[4-(benzotriazol-1-yl)butyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-2,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-4-ylacetate
CID 16725462
(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-15-(4-imidazo[4,5-b]pyridin-3-yl-4-methylpentyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 59657260
[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate
CID 45268149
(1S,2R,5R,7R,8R,9R,11R,13R,14S)-15-[4-[4-(2-aminopyrimidin-5-yl)imidazol-1-yl]butyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 16737907
[(1S,2S,5R,6R,7S,8R,9S,11R,13S,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 1,3-oxazolidine-3-carboxylate
CID 23232597

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(2-nitrophenyl)acetate?
The IUPAC name of [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(2-nitrophenyl)acetate (CID 11636571) is [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(2-nitrophenyl)acetate.
What is the SMILES notation for [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(2-nitrophenyl)acetate?
The canonical SMILES for [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(2-nitrophenyl)acetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccc2[N+](=O)[O-])C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc4cccnc43)C(=O)O[C@]12C.
What is the InChIKey of [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(2-nitrophenyl)acetate?
The InChIKey is XCLDHEUUNFUGCS-NTXVDEHSSA-N. The full InChI is InChI=1S/C50H72N6O13/c1-12-38-50(9)43(55(48(61)69-50)24-17-16-23-54-28-52-35-20-18-22-51-45(35)54)31(5)40(58)29(3)27-49(8,64-11)44(68-47-41(59)37(53(10)13-2)25-30(4)65-47)32(6)42(33(7)46(60)66-38)67-39(57)26-34-19-14-15-21-36(34)56(62)63/h14-15,18-22,28-33,37-38,41-44,47,59H,12-13,16-17,23-27H2,1-11H3/t29-,30-,31+,32?,33-,37+,38-,41-,42+,43-,44-,47+,49-,50-/m1/s1.
What are the key properties of [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(2-nitrophenyl)acetate?
[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(2-nitrophenyl)acetate has a molecular weight of 965.15 g/mol, XLogP of 6.30, 15 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 11636571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).