(3R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(4-fluorobutylimino)-12,13-dihydroxy-7-methoxy-3,6,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione

C26H46FNO6 — CID 143417780

IUPAC(3R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(4-fluorobutylimino)-12,13-dihydroxy-7-methoxy-3,6,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)C[C@@H](C)[C@](C)(OC)C[C@@H](C)/C(=N/CCCCF)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C26H46FNO6/c1-9-21-26(7,32)23(30)19(5)22(28-13-11-10-12-27)16(2)15-25(6,33-8)17(3)14-20(29)18(4)24(31)34-21/h16-19,21,23,30,32H,9-15H2,1-8H3/b28-22-/t16-,17-,18-,19+,21-,23-,25-,26-/m1/s1
InChIKeyLBLWSIRBUAJUAR-YEGBAUPBSA-N
MW487.65 g/mol
LogP3.92
Rot. Bonds6

About (3R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(4-fluorobutylimino)-12,13-dihydroxy-7-methoxy-3,6,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione

(3R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(4-fluorobutylimino)-12,13-dihydroxy-7-methoxy-3,6,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione (PubChem CID 143417780) has the molecular formula C26H46FNO6 and a molecular weight of 487.65 g/mol. Its IUPAC name is (3R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(4-fluorobutylimino)-12,13-dihydroxy-7-methoxy-3,6,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione.

Molecular Properties

Compound Name(3R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(4-fluorobutylimino)-12,13-dihydroxy-7-methoxy-3,6,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione
PubChem CID143417780
Molecular FormulaC26H46FNO6
Molecular Weight487.65 g/mol
Exact Mass487.33
IUPAC Name(3R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(4-fluorobutylimino)-12,13-dihydroxy-7-methoxy-3,6,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)C[C@@H](C)[C@](C)(OC)C[C@@H](C)/C(=N/CCCCF)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C26H46FNO6/c1-9-21-26(7,32)23(30)19(5)22(28-13-11-10-12-27)16(2)15-25(6,33-8)17(3)14-20(29)18(4)24(31)34-21/h16-19,21,23,30,32H,9-15H2,1-8H3/b28-22-/t16-,17-,18-,19+,21-,23-,25-,26-/m1/s1
InChIKeyLBLWSIRBUAJUAR-YEGBAUPBSA-N
XLogP3.92
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze (3R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(4-fluorobutylimino)-12,13-dihydroxy-7-methoxy-3,6,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione with MolForge

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Related Compounds

(3R,5R,7R,9R,11S,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-10-(2-methoxyethylimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione
CID 145467610
(3R,4S,5R,6R,9R,11S,12R,13S,14R)-14-ethyl-10-[4-(fluoromethoxy)butylimino]-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,7,7,9,11,13-octamethyl-oxacyclotetradecan-2-one
CID 145467863
(4S,5R,7R,9R,13S,14R)-14-ethyl-12,13-dihydroxy-4,7-dimethoxy-3,5,7,9,11,13-hexamethyl-10-propylimino-oxacyclotetradecan-2-one
CID 145467945
(3R,4R,5S,6S,7R,9S,10Z,11S,12S,13R,14S)-14-ethyl-4,6,7,12,13-pentahydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 125029696
(3R,6R,7R,9Z,11E,14R)-14-ethyl-6-iodo-7,13-dimethoxy-3,7,9,11,13-pentamethyl-1-oxacyclotetradeca-9,11-diene-2,4-dione
CID 89372236
(3R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-10-imino-7-methoxy-3,6,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione
CID 143101141
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;ethane;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(3-fluoropropoxyimino)-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;(2R,4R,5R,6R,8R,11R,12S,19R,20R)-11-ethyl-4-methoxy-2,4,5,6,8,12,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 161134084
(3R,4S,5R,7R,9R,11R,12R,13S,14R)-14-ethyl-6,7,12,13-tetrahydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 170456281
(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,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2R,3S,4R,6S)-3-hydroxy-6-methyl-4-pyrrolidin-1-yloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 25193108
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 45357806
(3R,4S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 10887159

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(4-fluorobutylimino)-12,13-dihydroxy-7-methoxy-3,6,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione?
The IUPAC name of (3R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(4-fluorobutylimino)-12,13-dihydroxy-7-methoxy-3,6,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione (CID 143417780) is (3R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(4-fluorobutylimino)-12,13-dihydroxy-7-methoxy-3,6,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione.
What is the SMILES notation for (3R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(4-fluorobutylimino)-12,13-dihydroxy-7-methoxy-3,6,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione?
The canonical SMILES for (3R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(4-fluorobutylimino)-12,13-dihydroxy-7-methoxy-3,6,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione is CC[C@H]1OC(=O)[C@H](C)C(=O)C[C@@H](C)[C@](C)(OC)C[C@@H](C)/C(=N/CCCCF)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (3R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(4-fluorobutylimino)-12,13-dihydroxy-7-methoxy-3,6,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione?
The InChIKey is LBLWSIRBUAJUAR-YEGBAUPBSA-N. The full InChI is InChI=1S/C26H46FNO6/c1-9-21-26(7,32)23(30)19(5)22(28-13-11-10-12-27)16(2)15-25(6,33-8)17(3)14-20(29)18(4)24(31)34-21/h16-19,21,23,30,32H,9-15H2,1-8H3/b28-22-/t16-,17-,18-,19+,21-,23-,25-,26-/m1/s1.
What are the key properties of (3R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(4-fluorobutylimino)-12,13-dihydroxy-7-methoxy-3,6,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione?
(3R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(4-fluorobutylimino)-12,13-dihydroxy-7-methoxy-3,6,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione has a molecular weight of 487.65 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(4-fluorobutylimino)-12,13-dihydroxy-7-methoxy-3,6,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione is sourced from PubChem (CID 143417780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).