(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

C25H45NO7 — CID 145467610

IUPAC(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
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)C[C@](C)(OC)C[C@@H](C)/C(=N/CCOC)[C@H](C)C(O)[C@]1(C)O
InChIInChI=1S/C25H45NO7/c1-10-19-25(7,30)22(28)17(4)20(26-11-12-31-8)15(2)13-24(6,32-9)14-16(3)21(27)18(5)23(29)33-19/h15-19,22,28,30H,10-14H2,1-9H3/b26-20-/t15-,16-,17+,18-,19-,22?,24-,25-/m1/s1
InChIKeyWHIHNZUZBLNTMS-ZJKWWFJQSA-N
MW471.64 g/mol
LogP2.82
Rot. Bonds5

About (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

(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 (PubChem CID 145467610) has the molecular formula C25H45NO7 and a molecular weight of 471.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145467610
Molecular FormulaC25H45NO7
Molecular Weight471.64 g/mol
Exact Mass471.32
IUPAC Name(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
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)C[C@](C)(OC)C[C@@H](C)/C(=N/CCOC)[C@H](C)C(O)[C@]1(C)O
InChIInChI=1S/C25H45NO7/c1-10-19-25(7,30)22(28)17(4)20(26-11-12-31-8)15(2)13-24(6,32-9)14-16(3)21(27)18(5)23(29)33-19/h15-19,22,28,30H,10-14H2,1-9H3/b26-20-/t15-,16-,17+,18-,19-,22?,24-,25-/m1/s1
InChIKeyWHIHNZUZBLNTMS-ZJKWWFJQSA-N
XLogP2.82
TPSA114.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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,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 with MolForge

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Related Compounds

(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,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
(3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-7-ethynyl-12,13-dihydroxy-10-imino-7-methoxy-3,5,6,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione
CID 145467877
ethane;(5R,9R,12R,13S,14R)-14-ethyl-12-[2-(2-methoxyethoxy)ethyl]-3,5,7,7,9,11,13-heptamethyl-13-prop-1-en-2-yloxy-oxacyclotetradecane-2,4,10-trione
CID 145467571
(3R,5S,6R,7R,9R,10E,11R,12R,13S,14R)-6-[(3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione
CID 22610364
(1S,2S,5R,7R,9S,11R,13S,16R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone
CID 91382414
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)C[C@](C)(OC)C[C@@H](C)/C(=N/CCOC)[C@H](C)C(O)[C@]1(C)O.
What is the InChIKey of (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?
The InChIKey is WHIHNZUZBLNTMS-ZJKWWFJQSA-N. The full InChI is InChI=1S/C25H45NO7/c1-10-19-25(7,30)22(28)17(4)20(26-11-12-31-8)15(2)13-24(6,32-9)14-16(3)21(27)18(5)23(29)33-19/h15-19,22,28,30H,10-14H2,1-9H3/b26-20-/t15-,16-,17+,18-,19-,22?,24-,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 471.64 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145467610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).