(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-(2-fluoroethyl)-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

C36H63FO12 — CID 58618774

IUPAC(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-(2-fluoroethyl)-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
SMILESCC1CC(C)C(O)C(O[C@@H]2[C@@H](C)[C@H](OC3CC(C)(C)C(O)C(C)O3)[C@@H](C)C(=O)O[C@H](CCF)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O1
InChIInChI=1S/C36H63FO12/c1-17-14-19(3)45-33(27(17)39)49-31-21(5)28(48-25-16-34(8,9)30(41)23(7)46-25)22(6)32(42)47-24(12-13-37)36(11,44)29(40)20(4)26(38)18(2)15-35(31,10)43/h17-25,27-31,33,39-41,43-44H,12-16H2,1-11H3/t17?,18-,19?,20+,21+,22-,23?,24-,25?,27?,28+,29-,30?,31-,33?,35-,36-/m1/s1
InChIKeyZPWTVRUHQDZQNT-JWHHXWFXSA-N
MW706.89 g/mol
LogP3.06
Rot. Bonds6

About (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-(2-fluoroethyl)-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-(2-fluoroethyl)-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 58618774) has the molecular formula C36H63FO12 and a molecular weight of 706.89 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-(2-fluoroethyl)-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-(2-fluoroethyl)-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
PubChem CID58618774
Molecular FormulaC36H63FO12
Molecular Weight706.89 g/mol
Exact Mass706.43
IUPAC Name(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-(2-fluoroethyl)-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
SMILESCC1CC(C)C(O)C(O[C@@H]2[C@@H](C)[C@H](OC3CC(C)(C)C(O)C(C)O3)[C@@H](C)C(=O)O[C@H](CCF)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O1
InChIInChI=1S/C36H63FO12/c1-17-14-19(3)45-33(27(17)39)49-31-21(5)28(48-25-16-34(8,9)30(41)23(7)46-25)22(6)32(42)47-24(12-13-37)36(11,44)29(40)20(4)26(38)18(2)15-35(31,10)43/h17-25,27-31,33,39-41,43-44H,12-16H2,1-11H3/t17?,18-,19?,20+,21+,22-,23?,24-,25?,27?,28+,29-,30?,31-,33?,35-,36-/m1/s1
InChIKeyZPWTVRUHQDZQNT-JWHHXWFXSA-N
XLogP3.06
TPSA181.44 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.89
LogP ≤ 53.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-(2-fluoroethyl)-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-(2-fluoroethyl)-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The IUPAC name of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-(2-fluoroethyl)-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (CID 58618774) is (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-(2-fluoroethyl)-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-(2-fluoroethyl)-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The canonical SMILES for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-(2-fluoroethyl)-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is CC1CC(C)C(O)C(O[C@@H]2[C@@H](C)[C@H](OC3CC(C)(C)C(O)C(C)O3)[C@@H](C)C(=O)O[C@H](CCF)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O1.
What is the InChIKey of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-(2-fluoroethyl)-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The InChIKey is ZPWTVRUHQDZQNT-JWHHXWFXSA-N. The full InChI is InChI=1S/C36H63FO12/c1-17-14-19(3)45-33(27(17)39)49-31-21(5)28(48-25-16-34(8,9)30(41)23(7)46-25)22(6)32(42)47-24(12-13-37)36(11,44)29(40)20(4)26(38)18(2)15-35(31,10)43/h17-25,27-31,33,39-41,43-44H,12-16H2,1-11H3/t17?,18-,19?,20+,21+,22-,23?,24-,25?,27?,28+,29-,30?,31-,33?,35-,36-/m1/s1.
What are the key properties of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-(2-fluoroethyl)-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-(2-fluoroethyl)-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 706.89 g/mol, XLogP of 3.06, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-(2-fluoroethyl)-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 58618774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).