(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

C46H72N6O13 — CID 59667689

IUPAC(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
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(CCc4ccc([N+](=O)[O-])cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC2CCCCO2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C46H72N6O13/c1-11-36-46(8,57)41(55)29(4)38(48-65-37-14-12-13-23-61-37)27(2)25-45(7,60-10)42(30(5)39(53)31(6)43(56)63-36)64-44-40(54)35(24-28(3)62-44)50(9)21-20-33-26-51(49-47-33)22-19-32-15-17-34(18-16-32)52(58)59/h15-18,26-31,35-37,40-42,44,54-55,57H,11-14,19-25H2,1-10H3/b48-38+/t27-,28-,29+,30+,31-,35+,36-,37?,40-,41-,42-,44+,45-,46-/m1/s1
InChIKeyPUMCPPILFXYZSG-PDLKQBIISA-N
MW917.11 g/mol
LogP4.41
Rot. Bonds14

About (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

(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 (PubChem CID 59667689) has the molecular formula C46H72N6O13 and a molecular weight of 917.11 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59667689
Molecular FormulaC46H72N6O13
Molecular Weight917.11 g/mol
Exact Mass916.52
IUPAC Name(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
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(CCc4ccc([N+](=O)[O-])cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC2CCCCO2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C46H72N6O13/c1-11-36-46(8,57)41(55)29(4)38(48-65-37-14-12-13-23-61-37)27(2)25-45(7,60-10)42(30(5)39(53)31(6)43(56)63-36)64-44-40(54)35(24-28(3)62-44)50(9)21-20-33-26-51(49-47-33)22-19-32-15-17-34(18-16-32)52(58)59/h15-18,26-31,35-37,40-42,44,54-55,57H,11-14,19-25H2,1-10H3/b48-38+/t27-,28-,29+,30+,31-,35+,36-,37?,40-,41-,42-,44+,45-,46-/m1/s1
InChIKeyPUMCPPILFXYZSG-PDLKQBIISA-N
XLogP4.41
TPSA239.66 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.11
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'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)-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 with MolForge

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Related Compounds

(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
(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-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
(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
(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-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2-[(3R)-piperidin-3-yl]oxyimino-7,14-dioxabicyclo[11.2.1]hexadecane-8,10-dione
CID 88543777
(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
(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
(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
CID 172971015
CID 172971015
(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
(3R,5S,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-(3-nitrophenyl)triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 134319332

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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(CCc4ccc([N+](=O)[O-])cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC2CCCCO2)[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)-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?
The InChIKey is PUMCPPILFXYZSG-PDLKQBIISA-N. The full InChI is InChI=1S/C46H72N6O13/c1-11-36-46(8,57)41(55)29(4)38(48-65-37-14-12-13-23-61-37)27(2)25-45(7,60-10)42(30(5)39(53)31(6)43(56)63-36)64-44-40(54)35(24-28(3)62-44)50(9)21-20-33-26-51(49-47-33)22-19-32-15-17-34(18-16-32)52(58)59/h15-18,26-31,35-37,40-42,44,54-55,57H,11-14,19-25H2,1-10H3/b48-38+/t27-,28-,29+,30+,31-,35+,36-,37?,40-,41-,42-,44+,45-,46-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 917.11 g/mol, XLogP of 4.41, 14 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59667689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).