(3S,5R,6R,7R,9R,11R,12R,13S,14R)-3-fluoro-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13,14-octamethyl-oxacyclotetradecane-2,4,10-trione

C22H37FO7 — CID 163824596

IUPAC(3S,5R,6R,7R,9R,11R,12R,13S,14R)-3-fluoro-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13,14-octamethyl-oxacyclotetradecane-2,4,10-trione
SMILESCO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](C)OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@H]1C
InChIInChI=1S/C22H37FO7/c1-11-10-20(6,29-9)14(4)12(2)17(25)21(7,23)19(27)30-15(5)22(8,28)18(26)13(3)16(11)24/h11-15,18,26,28H,10H2,1-9H3/t11-,12-,13+,14-,15-,18-,20-,21+,22-/m1/s1
InChIKeyNYJGGQNSIXIECJ-CNPNQDAQSA-N
MW432.53 g/mol
LogP2.25
Rot. Bonds1

About (3S,5R,6R,7R,9R,11R,12R,13S,14R)-3-fluoro-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13,14-octamethyl-oxacyclotetradecane-2,4,10-trione

(3S,5R,6R,7R,9R,11R,12R,13S,14R)-3-fluoro-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13,14-octamethyl-oxacyclotetradecane-2,4,10-trione (PubChem CID 163824596) has the molecular formula C22H37FO7 and a molecular weight of 432.53 g/mol. Its IUPAC name is (3S,5R,6R,7R,9R,11R,12R,13S,14R)-3-fluoro-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13,14-octamethyl-oxacyclotetradecane-2,4,10-trione.

Molecular Properties

Compound Name(3S,5R,6R,7R,9R,11R,12R,13S,14R)-3-fluoro-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13,14-octamethyl-oxacyclotetradecane-2,4,10-trione
PubChem CID163824596
Molecular FormulaC22H37FO7
Molecular Weight432.53 g/mol
Exact Mass432.25
IUPAC Name(3S,5R,6R,7R,9R,11R,12R,13S,14R)-3-fluoro-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13,14-octamethyl-oxacyclotetradecane-2,4,10-trione
SMILESCO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](C)OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@H]1C
InChIInChI=1S/C22H37FO7/c1-11-10-20(6,29-9)14(4)12(2)17(25)21(7,23)19(27)30-15(5)22(8,28)18(26)13(3)16(11)24/h11-15,18,26,28H,10H2,1-9H3/t11-,12-,13+,14-,15-,18-,20-,21+,22-/m1/s1
InChIKeyNYJGGQNSIXIECJ-CNPNQDAQSA-N
XLogP2.25
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,5R,6R,7R,9R,11R,12R,13S,14R)-3-fluoro-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13,14-octamethyl-oxacyclotetradecane-2,4,10-trione with MolForge

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Related Compounds

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(1S,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
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(2R,3S,4R,5R,8R,10R,11R,12R,14S)-11-[(2S)-butan-2-yl]-2-ethyl-14-fluoro-3,4-dihydroxy-10-methoxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione
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(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione
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(1R,2S,5S,7R,8R,9R,11R,13R,14S,15R)-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-N'-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
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(3S,5R,7R,9R,11E,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
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Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R,7R,9R,11R,12R,13S,14R)-3-fluoro-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13,14-octamethyl-oxacyclotetradecane-2,4,10-trione?
The IUPAC name of (3S,5R,6R,7R,9R,11R,12R,13S,14R)-3-fluoro-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13,14-octamethyl-oxacyclotetradecane-2,4,10-trione (CID 163824596) is (3S,5R,6R,7R,9R,11R,12R,13S,14R)-3-fluoro-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13,14-octamethyl-oxacyclotetradecane-2,4,10-trione.
What is the SMILES notation for (3S,5R,6R,7R,9R,11R,12R,13S,14R)-3-fluoro-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13,14-octamethyl-oxacyclotetradecane-2,4,10-trione?
The canonical SMILES for (3S,5R,6R,7R,9R,11R,12R,13S,14R)-3-fluoro-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13,14-octamethyl-oxacyclotetradecane-2,4,10-trione is CO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](C)OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@H]1C.
What is the InChIKey of (3S,5R,6R,7R,9R,11R,12R,13S,14R)-3-fluoro-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13,14-octamethyl-oxacyclotetradecane-2,4,10-trione?
The InChIKey is NYJGGQNSIXIECJ-CNPNQDAQSA-N. The full InChI is InChI=1S/C22H37FO7/c1-11-10-20(6,29-9)14(4)12(2)17(25)21(7,23)19(27)30-15(5)22(8,28)18(26)13(3)16(11)24/h11-15,18,26,28H,10H2,1-9H3/t11-,12-,13+,14-,15-,18-,20-,21+,22-/m1/s1.
What are the key properties of (3S,5R,6R,7R,9R,11R,12R,13S,14R)-3-fluoro-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13,14-octamethyl-oxacyclotetradecane-2,4,10-trione?
(3S,5R,6R,7R,9R,11R,12R,13S,14R)-3-fluoro-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13,14-octamethyl-oxacyclotetradecane-2,4,10-trione has a molecular weight of 432.53 g/mol, XLogP of 2.25, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R,7R,9R,11R,12R,13S,14R)-3-fluoro-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13,14-octamethyl-oxacyclotetradecane-2,4,10-trione is sourced from PubChem (CID 163824596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).