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

C21H38O8 — CID 139588485

IUPAC(3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)CC(O)(CO)C(=O)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C21H38O8/c1-7-15-11(3)17(24)13(5)19(26)21(28,9-22)8-10(2)16(23)12(4)18(25)14(6)20(27)29-15/h10-18,22-25,28H,7-9H2,1-6H3/t10-,11-,12+,13+,14+,15+,16-,17-,18-,21?/m0/s1
InChIKeyPREIDDIPLSAKJR-CFWJUOAESA-N
MW418.53 g/mol
LogP0.27
Rot. Bonds2

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

(3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 139588485) has the molecular formula C21H38O8 and a molecular weight of 418.53 g/mol. Its IUPAC name is (3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name(3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
PubChem CID139588485
Molecular FormulaC21H38O8
Molecular Weight418.53 g/mol
Exact Mass418.26
IUPAC Name(3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)CC(O)(CO)C(=O)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C21H38O8/c1-7-15-11(3)17(24)13(5)19(26)21(28,9-22)8-10(2)16(23)12(4)18(25)14(6)20(27)29-15/h10-18,22-25,28H,7-9H2,1-6H3/t10-,11-,12+,13+,14+,15+,16-,17-,18-,21?/m0/s1
InChIKeyPREIDDIPLSAKJR-CFWJUOAESA-N
XLogP0.27
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 50.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,10-dione?
The IUPAC name of (3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,10-dione (CID 139588485) is (3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for (3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,10-dione?
The canonical SMILES for (3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,10-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)CC(O)(CO)C(=O)[C@H](C)[C@@H](O)[C@H]1C.
What is the InChIKey of (3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,10-dione?
The InChIKey is PREIDDIPLSAKJR-CFWJUOAESA-N. The full InChI is InChI=1S/C21H38O8/c1-7-15-11(3)17(24)13(5)19(26)21(28,9-22)8-10(2)16(23)12(4)18(25)14(6)20(27)29-15/h10-18,22-25,28H,7-9H2,1-6H3/t10-,11-,12+,13+,14+,15+,16-,17-,18-,21?/m0/s1.
What are the key properties of (3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,10-dione?
(3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 418.53 g/mol, XLogP of 0.27, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6S,7S,11R,12S,13R,14R)-14-ethyl-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 139588485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).