(3R,4S,5R,7S,11S,12R,13R,14R)-14-ethyl-4,10,12-trihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecan-2-one

C20H38O5 — CID 59895535

IUPAC(3R,4S,5R,7S,11S,12R,13R,14R)-14-ethyl-4,10,12-trihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecan-2-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)C[C@@H](C)CCC(O)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C20H38O5/c1-7-17-14(5)19(23)13(4)16(21)9-8-11(2)10-12(3)18(22)15(6)20(24)25-17/h11-19,21-23H,7-10H2,1-6H3/t11-,12+,13-,14-,15+,16?,17+,18-,19+/m0/s1
InChIKeyAZBDDJLXBIRBCI-JHEUPAGVSA-N
MW358.52 g/mol
LogP2.76
Rot. Bonds1

About (3R,4S,5R,7S,11S,12R,13R,14R)-14-ethyl-4,10,12-trihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecan-2-one

(3R,4S,5R,7S,11S,12R,13R,14R)-14-ethyl-4,10,12-trihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecan-2-one (PubChem CID 59895535) has the molecular formula C20H38O5 and a molecular weight of 358.52 g/mol. Its IUPAC name is (3R,4S,5R,7S,11S,12R,13R,14R)-14-ethyl-4,10,12-trihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,7S,11S,12R,13R,14R)-14-ethyl-4,10,12-trihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecan-2-one
PubChem CID59895535
Molecular FormulaC20H38O5
Molecular Weight358.52 g/mol
Exact Mass358.27
IUPAC Name(3R,4S,5R,7S,11S,12R,13R,14R)-14-ethyl-4,10,12-trihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecan-2-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)C[C@@H](C)CCC(O)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C20H38O5/c1-7-17-14(5)19(23)13(4)16(21)9-8-11(2)10-12(3)18(22)15(6)20(24)25-17/h11-19,21-23H,7-10H2,1-6H3/t11-,12+,13-,14-,15+,16?,17+,18-,19+/m0/s1
InChIKeyAZBDDJLXBIRBCI-JHEUPAGVSA-N
XLogP2.76
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,4S,5R,7S,11S,12R,13R,14R)-14-ethyl-4,10,12-trihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecan-2-one with MolForge

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Related Compounds

(4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one
CID 59511089
(3S,9R,10S,11R,12R)-12-ethyl-4,10-dihydroxy-3,5,9,11-tetramethyl-oxacyclododecane-2,8-dione
CID 59895546
(3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 6441955
14-ethyl-6,12-dihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,4,10-trione
CID 21343786
(8S,9R,10S,11S)-4-ethyl-8,10-dihydroxy-3,7,11-trimethyl-5-oxabicyclo[7.3.1]tridecane-2,6-dione
CID 70887250
[(E)-(3-carboxyoxy-2-ethyl-12-hydroxy-9,11,13-trimethyl-14-oxo-oxacyclotetradec-6-ylidene)amino] acetate
CID 140901124
16-ethyl-4,6,7,14-tetrahydroxy-3,5,7,9,11,13,15-heptamethyl-oxacyclohexadecane-2,12-dione
CID 101197490
14-(chloromethyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 20826742
(3R,5R,6S,7S,11R,13R,14R)-14-ethyl-6-hydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,4,10-trione
CID 59895520
3-ethyl-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 170261096
(3R,4S,6R,7S,9R,11R,12S,13R,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12-dihydroxy-3,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
CID 59986244
(1R,12R,17S)-3-ethyl-7-hydroxy-6,8,10,12,15,15,17-heptamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecane-2,5-dione
CID 142203936

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,7S,11S,12R,13R,14R)-14-ethyl-4,10,12-trihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecan-2-one?
The IUPAC name of (3R,4S,5R,7S,11S,12R,13R,14R)-14-ethyl-4,10,12-trihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecan-2-one (CID 59895535) is (3R,4S,5R,7S,11S,12R,13R,14R)-14-ethyl-4,10,12-trihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecan-2-one.
What is the SMILES notation for (3R,4S,5R,7S,11S,12R,13R,14R)-14-ethyl-4,10,12-trihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecan-2-one?
The canonical SMILES for (3R,4S,5R,7S,11S,12R,13R,14R)-14-ethyl-4,10,12-trihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecan-2-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)C[C@@H](C)CCC(O)[C@H](C)[C@@H](O)[C@H]1C.
What is the InChIKey of (3R,4S,5R,7S,11S,12R,13R,14R)-14-ethyl-4,10,12-trihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecan-2-one?
The InChIKey is AZBDDJLXBIRBCI-JHEUPAGVSA-N. The full InChI is InChI=1S/C20H38O5/c1-7-17-14(5)19(23)13(4)16(21)9-8-11(2)10-12(3)18(22)15(6)20(24)25-17/h11-19,21-23H,7-10H2,1-6H3/t11-,12+,13-,14-,15+,16?,17+,18-,19+/m0/s1.
What are the key properties of (3R,4S,5R,7S,11S,12R,13R,14R)-14-ethyl-4,10,12-trihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecan-2-one?
(3R,4S,5R,7S,11S,12R,13R,14R)-14-ethyl-4,10,12-trihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecan-2-one has a molecular weight of 358.52 g/mol, XLogP of 2.76, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,7S,11S,12R,13R,14R)-14-ethyl-4,10,12-trihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 59895535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).