(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

C24H39NO6 — CID 145467877

IUPAC(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
SMILES[H]/N=C1/[C@H](C)C[C@@](C#C)(OC)[C@H](C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C
InChIInChI=1S/C24H39NO6/c1-10-18-23(8,29)21(27)15(5)19(25)13(3)12-24(11-2,30-9)17(7)14(4)20(26)16(6)22(28)31-18/h2,13-18,21,25,27,29H,10,12H2,1,3-9H3/b25-19-/t13-,14-,15+,16-,17-,18-,21-,23-,24-/m1/s1
InChIKeySQIMYRYGVCBFOU-HMMNDSBNSA-N
MW437.58 g/mol
LogP2.61
Rot. Bonds2

About (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

(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 (PubChem CID 145467877) has the molecular formula C24H39NO6 and a molecular weight of 437.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145467877
Molecular FormulaC24H39NO6
Molecular Weight437.58 g/mol
Exact Mass437.28
IUPAC Name(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
SMILES[H]/N=C1/[C@H](C)C[C@@](C#C)(OC)[C@H](C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C
InChIInChI=1S/C24H39NO6/c1-10-18-23(8,29)21(27)15(5)19(25)13(3)12-24(11-2,30-9)17(7)14(4)20(26)16(6)22(28)31-18/h2,13-18,21,25,27,29H,10,12H2,1,3-9H3/b25-19-/t13-,14-,15+,16-,17-,18-,21-,23-,24-/m1/s1
InChIKeySQIMYRYGVCBFOU-HMMNDSBNSA-N
XLogP2.61
TPSA116.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 52.61
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (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 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,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,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,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
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 158249493
(3R,5R,6R,7R,9R,11R,12R,13S,14R)-6-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,12,13-heptamethyl-oxacyclotetradecane-2,4,10-trione
CID 59982893
(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
[(2S,3R,4R,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate
CID 134990487
(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,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
(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
(2R,3S,4R,5R,8R,10R,11S,12R,14R)-11-tert-butyl-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione
CID 58756475

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C1/[C@H](C)C[C@@](C#C)(OC)[C@H](C)[C@@H](C)C(=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,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?
The InChIKey is SQIMYRYGVCBFOU-HMMNDSBNSA-N. The full InChI is InChI=1S/C24H39NO6/c1-10-18-23(8,29)21(27)15(5)19(25)13(3)12-24(11-2,30-9)17(7)14(4)20(26)16(6)22(28)31-18/h2,13-18,21,25,27,29H,10,12H2,1,3-9H3/b25-19-/t13-,14-,15+,16-,17-,18-,21-,23-,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 437.58 g/mol, XLogP of 2.61, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145467877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).