(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

C23H41NO6 — CID 143101141

IUPAC(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
SMILES[H]/N=C1/[C@H](C)C[C@@](C)(OC)C(C)(C)CC(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C
InChIInChI=1S/C23H41NO6/c1-10-17-23(8,28)19(26)15(4)18(24)13(2)11-22(7,29-9)21(5,6)12-16(25)14(3)20(27)30-17/h13-15,17,19,24,26,28H,10-12H2,1-9H3/b24-18-/t13-,14-,15+,17-,19-,22-,23-/m1/s1
InChIKeyOHJHQOYYXMJSGY-DYHBMMRKSA-N
MW427.58 g/mol
LogP3.14
Rot. Bonds2

About (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

(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 (PubChem CID 143101141) has the molecular formula C23H41NO6 and a molecular weight of 427.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143101141
Molecular FormulaC23H41NO6
Molecular Weight427.58 g/mol
Exact Mass427.29
IUPAC Name(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
SMILES[H]/N=C1/[C@H](C)C[C@@](C)(OC)C(C)(C)CC(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C
InChIInChI=1S/C23H41NO6/c1-10-17-23(8,28)19(26)15(4)18(24)13(2)11-22(7,29-9)21(5,6)12-16(25)14(3)20(27)30-17/h13-15,17,19,24,26,28H,10-12H2,1-9H3/b24-18-/t13-,14-,15+,17-,19-,22-,23-/m1/s1
InChIKeyOHJHQOYYXMJSGY-DYHBMMRKSA-N
XLogP3.14
TPSA116.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.58
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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,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
(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
(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,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
(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,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4-dihydroxy-3,5,6,8,10,10,11,12,13,14-decamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 142879167
(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
(1S,3R,6R,7R,8S,9R,12R,14R)-9-ethyl-7,8-dihydroxy-5-iodo-1-methoxy-3,6,8,12,14,15-hexamethyl-10-oxa-5-azabicyclo[13.1.0]hexadecane-11,13-dione
CID 145467501
(3S,4S,5R)-5-ethyl-3,4-dihydroxy-4-methyloxolan-2-one
CID 130875371
(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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C1/[C@H](C)C[C@@](C)(OC)C(C)(C)CC(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C.
What is the InChIKey of (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?
The InChIKey is OHJHQOYYXMJSGY-DYHBMMRKSA-N. The full InChI is InChI=1S/C23H41NO6/c1-10-17-23(8,28)19(26)15(4)18(24)13(2)11-22(7,29-9)21(5,6)12-16(25)14(3)20(27)30-17/h13-15,17,19,24,26,28H,10-12H2,1-9H3/b24-18-/t13-,14-,15+,17-,19-,22-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 427.58 g/mol, XLogP of 3.14, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143101141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).