(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

C22H41NO6 — CID 89224780

IUPAC(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
SMILES[H]/N=C1/[C@H](C)C[C@@](C)(O)C[C@@H](C)[C@H](OC)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C
InChIInChI=1S/C22H41NO6/c1-9-16-22(7,27)19(24)14(4)17(23)12(2)10-21(6,26)11-13(3)18(28-8)15(5)20(25)29-16/h12-16,18-19,23-24,26-27H,9-11H2,1-8H3/b23-17-/t12-,13-,14+,15-,16-,18+,19-,21-,22-/m1/s1
InChIKeyBALYZUXGXKLEKY-DPGREDHGSA-N
MW415.57 g/mol
LogP2.54
Rot. Bonds2

About (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

(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 (PubChem CID 89224780) has the molecular formula C22H41NO6 and a molecular weight of 415.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89224780
Molecular FormulaC22H41NO6
Molecular Weight415.57 g/mol
Exact Mass415.29
IUPAC Name(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
SMILES[H]/N=C1/[C@H](C)C[C@@](C)(O)C[C@@H](C)[C@H](OC)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C
InChIInChI=1S/C22H41NO6/c1-9-16-22(7,27)19(24)14(4)17(23)12(2)10-21(6,26)11-13(3)18(28-8)15(5)20(25)29-16/h12-16,18-19,23-24,26-27H,9-11H2,1-8H3/b23-17-/t12-,13-,14+,15-,16-,18+,19-,21-,22-/m1/s1
InChIKeyBALYZUXGXKLEKY-DPGREDHGSA-N
XLogP2.54
TPSA120.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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
(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,5S,6R,9R,11S,12R,13S,14R)-6-[(2S,4S,6R)-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-10-imino-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecan-2-one
CID 145467365
(2R,3S,4R,5R,8R,10R,12R,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 59741774
(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
(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
(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,5R,6R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-3,5,6,7,9,11,13-heptamethyl-4-[(2S,4S,5R,6S)-4,5,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
CID 145467526
(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
(3S,4S,5R)-5-ethyl-3,4-dihydroxy-4-methyloxolan-2-one
CID 130875371
but-2-yne;ethane;(3R,4S,5R,7R,9R,10E,14R)-14-ethyl-7,12-dihydroxy-10-methoxyimino-4-[(2S,4R,5S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one
CID 145467573

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C1/[C@H](C)C[C@@](C)(O)C[C@@H](C)[C@H](OC)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C.
What is the InChIKey of (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?
The InChIKey is BALYZUXGXKLEKY-DPGREDHGSA-N. The full InChI is InChI=1S/C22H41NO6/c1-9-16-22(7,27)19(24)14(4)17(23)12(2)10-21(6,26)11-13(3)18(28-8)15(5)20(25)29-16/h12-16,18-19,23-24,26-27H,9-11H2,1-8H3/b23-17-/t12-,13-,14+,15-,16-,18+,19-,21-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 415.57 g/mol, XLogP of 2.54, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89224780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).