(3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-cyclopentyloxyimino-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione

C48H76N6O12 — CID 172957194

IUPAC(3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-cyclopentyloxyimino-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn(CCCCc4ccc([N+](=O)[O-])cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC2CCCC2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C48H76N6O12/c1-11-39-48(8,59)43(57)31(4)40(50-66-37-17-12-13-18-37)29(2)27-47(7,62-10)44(32(5)41(55)33(6)45(58)64-39)65-46-42(56)38(26-30(3)63-46)52(9)25-23-35-28-53(51-49-35)24-15-14-16-34-19-21-36(22-20-34)54(60)61/h19-22,28-33,37-39,42-44,46,56-57,59H,11-18,23-27H2,1-10H3/b50-40+/t29-,30-,31+,32+,33-,38+,39-,42-,43-,44-,46+,47-,48-/m1/s1
InChIKeyKVFMPJKJOKENFB-KGUPEBIMSA-N
MW929.17 g/mol
LogP5.60
Rot. Bonds16

About (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-cyclopentyloxyimino-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione

(3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-cyclopentyloxyimino-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione (PubChem CID 172957194) has the molecular formula C48H76N6O12 and a molecular weight of 929.17 g/mol. Its IUPAC name is (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-cyclopentyloxyimino-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione.

Molecular Properties

Compound Name(3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-cyclopentyloxyimino-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione
PubChem CID172957194
Molecular FormulaC48H76N6O12
Molecular Weight929.17 g/mol
Exact Mass928.55
IUPAC Name(3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-cyclopentyloxyimino-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn(CCCCc4ccc([N+](=O)[O-])cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC2CCCC2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C48H76N6O12/c1-11-39-48(8,59)43(57)31(4)40(50-66-37-17-12-13-18-37)29(2)27-47(7,62-10)44(32(5)41(55)33(6)45(58)64-39)65-46-42(56)38(26-30(3)63-46)52(9)25-23-35-28-53(51-49-35)24-15-14-16-34-19-21-36(22-20-34)54(60)61/h19-22,28-33,37-39,42-44,46,56-57,59H,11-18,23-27H2,1-10H3/b50-40+/t29-,30-,31+,32+,33-,38+,39-,42-,43-,44-,46+,47-,48-/m1/s1
InChIKeyKVFMPJKJOKENFB-KGUPEBIMSA-N
XLogP5.60
TPSA230.43 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.17
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-cyclopentyloxyimino-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione with MolForge

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Related Compounds

(3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-piperidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione
CID 91475247
(3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-(oxan-2-yloxyimino)-oxacyclotetradecane-2,4-dione
CID 59667689
(1R,2E,3S,4R,5S,6R,9R,11R,12R,13R)-6-ethyl-4,5-dihydroxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2-[(3R)-pyrrolidin-3-yl]oxyimino-7,14-dioxabicyclo[11.2.1]hexadecane-8,10-dione
CID 88543736
(3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[1-hydroxy-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-pyrrolidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione
CID 59667681
(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-methylsulfonylphenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione
CID 59667814
(1R,2E,3S,4R,5S,6R,9R,11R,12R,13R)-6-ethyl-4,5-dihydroxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[3-(4-nitrophenoxy)propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2-[(3R)-pyrrolidin-3-yl]oxyimino-7,14-dioxabicyclo[11.2.1]hexadecane-8,10-dione
CID 88543722
(3R,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 118135355
CID 172971015
CID 172971015
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[3-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]propyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 143101199
(3R,5R,6R,7S,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-phenylmethoxyimino-oxacyclotetradecane-2,4-dione
CID 22871044
(1R,2S,3R,6R,8S,9R,10R,16R,17E,18R)-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11-dioxabicyclo[8.5.4]nonadecan-5-one
CID 118136897
(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[3-(4-nitrophenoxy)propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-7,14-dioxabicyclo[11.2.1]hexadecane-2,8-dione
CID 88543807

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-cyclopentyloxyimino-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione?
The IUPAC name of (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-cyclopentyloxyimino-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione (CID 172957194) is (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-cyclopentyloxyimino-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione.
What is the SMILES notation for (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-cyclopentyloxyimino-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione?
The canonical SMILES for (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-cyclopentyloxyimino-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn(CCCCc4ccc([N+](=O)[O-])cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC2CCCC2)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-cyclopentyloxyimino-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione?
The InChIKey is KVFMPJKJOKENFB-KGUPEBIMSA-N. The full InChI is InChI=1S/C48H76N6O12/c1-11-39-48(8,59)43(57)31(4)40(50-66-37-17-12-13-18-37)29(2)27-47(7,62-10)44(32(5)41(55)33(6)45(58)64-39)65-46-42(56)38(26-30(3)63-46)52(9)25-23-35-28-53(51-49-35)24-15-14-16-34-19-21-36(22-20-34)54(60)61/h19-22,28-33,37-39,42-44,46,56-57,59H,11-18,23-27H2,1-10H3/b50-40+/t29-,30-,31+,32+,33-,38+,39-,42-,43-,44-,46+,47-,48-/m1/s1.
What are the key properties of (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-cyclopentyloxyimino-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione?
(3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-cyclopentyloxyimino-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione has a molecular weight of 929.17 g/mol, XLogP of 5.60, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-cyclopentyloxyimino-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione is sourced from PubChem (CID 172957194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).