(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-4,6,7,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

C21H38O8 — CID 3082261

IUPAC(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-4,6,7,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C21H38O8/c1-8-14-21(7,28)18(25)11(3)15(22)10(2)9-20(6,27)17(24)12(4)16(23)13(5)19(26)29-14/h10-14,16-18,23-25,27-28H,8-9H2,1-7H3/t10-,11+,12+,13-,14-,16+,17-,18-,20-,21-/m1/s1
InChIKeyYVTFLQUPRIIRFE-QUMKBVJLSA-N
MW418.53 g/mol
LogP0.41
Rot. Bonds1

About (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-4,6,7,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-4,6,7,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 3082261) has the molecular formula C21H38O8 and a molecular weight of 418.53 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-4,6,7,12,13-pentahydroxy-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-ethyl-4,6,7,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
PubChem CID3082261
Molecular FormulaC21H38O8
Molecular Weight418.53 g/mol
Exact Mass418.26
IUPAC Name(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-4,6,7,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C21H38O8/c1-8-14-21(7,28)18(25)11(3)15(22)10(2)9-20(6,27)17(24)12(4)16(23)13(5)19(26)29-14/h10-14,16-18,23-25,27-28H,8-9H2,1-7H3/t10-,11+,12+,13-,14-,16+,17-,18-,20-,21-/m1/s1
InChIKeyYVTFLQUPRIIRFE-QUMKBVJLSA-N
XLogP0.41
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 50.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-4,6,7,12,13-pentahydroxy-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-ethyl-4,6,7,12,13-pentahydroxy-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-ethyl-4,6,7,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (CID 3082261) is (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-4,6,7,12,13-pentahydroxy-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-ethyl-4,6,7,12,13-pentahydroxy-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-ethyl-4,6,7,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-4,6,7,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The InChIKey is YVTFLQUPRIIRFE-QUMKBVJLSA-N. The full InChI is InChI=1S/C21H38O8/c1-8-14-21(7,28)18(25)11(3)15(22)10(2)9-20(6,27)17(24)12(4)16(23)13(5)19(26)29-14/h10-14,16-18,23-25,27-28H,8-9H2,1-7H3/t10-,11+,12+,13-,14-,16+,17-,18-,20-,21-/m1/s1.
What are the key properties of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-4,6,7,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-4,6,7,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 418.53 g/mol, XLogP of 0.41, 1 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-4,6,7,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 3082261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).