(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

C26H49NO6 — CID 145467945

IUPAC(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
SMILESCCC/N=C1\C(C)C(O)[C@](C)(O)[C@@H](CC)OC(=O)C(C)[C@@H](OC)[C@H](C)C[C@](C)(OC)C[C@H]1C
InChIInChI=1S/C26H49NO6/c1-11-13-27-21-16(3)14-25(7,32-10)15-17(4)22(31-9)19(6)24(29)33-20(12-2)26(8,30)23(28)18(21)5/h16-20,22-23,28,30H,11-15H2,1-10H3/b27-21-/t16-,17-,18?,19?,20-,22+,23?,25-,26-/m1/s1
InChIKeyMWSFKZPXOIMADX-FDJWGNAQSA-N
MW471.68 g/mol
LogP4.03
Rot. Bonds5

About (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

(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 (PubChem CID 145467945) has the molecular formula C26H49NO6 and a molecular weight of 471.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145467945
Molecular FormulaC26H49NO6
Molecular Weight471.68 g/mol
Exact Mass471.36
IUPAC Name(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
SMILESCCC/N=C1\C(C)C(O)[C@](C)(O)[C@@H](CC)OC(=O)C(C)[C@@H](OC)[C@H](C)C[C@](C)(OC)C[C@H]1C
InChIInChI=1S/C26H49NO6/c1-11-13-27-21-16(3)14-25(7,32-10)15-17(4)22(31-9)19(6)24(29)33-20(12-2)26(8,30)23(28)18(21)5/h16-20,22-23,28,30H,11-15H2,1-10H3/b27-21-/t16-,17-,18?,19?,20-,22+,23?,25-,26-/m1/s1
InChIKeyMWSFKZPXOIMADX-FDJWGNAQSA-N
XLogP4.03
TPSA97.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.68
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (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 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,7R,9R,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-10-imino-4-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 89224780
(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
(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,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
(2R,3R,7R,9S,11S)-2-ethyl-3,4-dihydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6-methylidene-1-oxa-5-azacyclotetradecan-14-one
CID 143277701
(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11,13-dimethoxy-3,5,8,10,12,14-hexamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one
CID 59957671
(1R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-17-hydroxyimino-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one
CID 143299545
(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,4S,5R,6R,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one
CID 121370487
(14R)-6-[(6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-methoxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione
CID 59965172
(3R,4S,5S,6R,7S,9S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-10-methylimino-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one
CID 58665216

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC/N=C1\C(C)C(O)[C@](C)(O)[C@@H](CC)OC(=O)C(C)[C@@H](OC)[C@H](C)C[C@](C)(OC)C[C@H]1C.
What is the InChIKey of (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?
The InChIKey is MWSFKZPXOIMADX-FDJWGNAQSA-N. The full InChI is InChI=1S/C26H49NO6/c1-11-13-27-21-16(3)14-25(7,32-10)15-17(4)22(31-9)19(6)24(29)33-20(12-2)26(8,30)23(28)18(21)5/h16-20,22-23,28,30H,11-15H2,1-10H3/b27-21-/t16-,17-,18?,19?,20-,22+,23?,25-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 471.68 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145467945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).