(3R,4S,5S,6R,9R,11E,13R,14R)-14-ethyl-4,13-dihydroxy-13-(hydroxymethyl)-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione

C30H52O8 — CID 59078342

IUPAC(3R,4S,5S,6R,9R,11E,13R,14R)-14-ethyl-4,13-dihydroxy-13-(hydroxymethyl)-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)/C(C)=C/[C@@]1(O)CO
InChIInChI=1S/C30H52O8/c1-11-23-30(35,15-31)14-18(4)24(32)17(3)13-29(9,10)26(21(7)25(33)22(8)27(34)37-23)38-28-20(6)16(2)12-19(5)36-28/h14,16-17,19-23,25-26,28,31,33,35H,11-13,15H2,1-10H3/b18-14+/t16-,17+,19+,20+,21-,22+,23+,25-,26+,28-,30+/m0/s1
InChIKeyVFWQBZUNRLDBFK-YETWLESPSA-N
MW540.74 g/mol
LogP4.04
Rot. Bonds4

About (3R,4S,5S,6R,9R,11E,13R,14R)-14-ethyl-4,13-dihydroxy-13-(hydroxymethyl)-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione

(3R,4S,5S,6R,9R,11E,13R,14R)-14-ethyl-4,13-dihydroxy-13-(hydroxymethyl)-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione (PubChem CID 59078342) has the molecular formula C30H52O8 and a molecular weight of 540.74 g/mol. Its IUPAC name is (3R,4S,5S,6R,9R,11E,13R,14R)-14-ethyl-4,13-dihydroxy-13-(hydroxymethyl)-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione.

Molecular Properties

Compound Name(3R,4S,5S,6R,9R,11E,13R,14R)-14-ethyl-4,13-dihydroxy-13-(hydroxymethyl)-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione
PubChem CID59078342
Molecular FormulaC30H52O8
Molecular Weight540.74 g/mol
Exact Mass540.37
IUPAC Name(3R,4S,5S,6R,9R,11E,13R,14R)-14-ethyl-4,13-dihydroxy-13-(hydroxymethyl)-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)/C(C)=C/[C@@]1(O)CO
InChIInChI=1S/C30H52O8/c1-11-23-30(35,15-31)14-18(4)24(32)17(3)13-29(9,10)26(21(7)25(33)22(8)27(34)37-23)38-28-20(6)16(2)12-19(5)36-28/h14,16-17,19-23,25-26,28,31,33,35H,11-13,15H2,1-10H3/b18-14+/t16-,17+,19+,20+,21-,22+,23+,25-,26+,28-,30+/m0/s1
InChIKeyVFWQBZUNRLDBFK-YETWLESPSA-N
XLogP4.04
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.74
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R,4S,5S,6R,9R,11E,13R,14R)-14-ethyl-4,13-dihydroxy-13-(hydroxymethyl)-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,9R,11E,13R,14R)-14-ethyl-4,13-dihydroxy-13-(hydroxymethyl)-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione?
The IUPAC name of (3R,4S,5S,6R,9R,11E,13R,14R)-14-ethyl-4,13-dihydroxy-13-(hydroxymethyl)-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione (CID 59078342) is (3R,4S,5S,6R,9R,11E,13R,14R)-14-ethyl-4,13-dihydroxy-13-(hydroxymethyl)-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione.
What is the SMILES notation for (3R,4S,5S,6R,9R,11E,13R,14R)-14-ethyl-4,13-dihydroxy-13-(hydroxymethyl)-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione?
The canonical SMILES for (3R,4S,5S,6R,9R,11E,13R,14R)-14-ethyl-4,13-dihydroxy-13-(hydroxymethyl)-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)/C(C)=C/[C@@]1(O)CO.
What is the InChIKey of (3R,4S,5S,6R,9R,11E,13R,14R)-14-ethyl-4,13-dihydroxy-13-(hydroxymethyl)-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione?
The InChIKey is VFWQBZUNRLDBFK-YETWLESPSA-N. The full InChI is InChI=1S/C30H52O8/c1-11-23-30(35,15-31)14-18(4)24(32)17(3)13-29(9,10)26(21(7)25(33)22(8)27(34)37-23)38-28-20(6)16(2)12-19(5)36-28/h14,16-17,19-23,25-26,28,31,33,35H,11-13,15H2,1-10H3/b18-14+/t16-,17+,19+,20+,21-,22+,23+,25-,26+,28-,30+/m0/s1.
What are the key properties of (3R,4S,5S,6R,9R,11E,13R,14R)-14-ethyl-4,13-dihydroxy-13-(hydroxymethyl)-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione?
(3R,4S,5S,6R,9R,11E,13R,14R)-14-ethyl-4,13-dihydroxy-13-(hydroxymethyl)-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione has a molecular weight of 540.74 g/mol, XLogP of 4.04, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,9R,11E,13R,14R)-14-ethyl-4,13-dihydroxy-13-(hydroxymethyl)-3,5,7,7,9,11-hexamethyl-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,10-dione is sourced from PubChem (CID 59078342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).