(4R)-3-ethyl-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one

C24H35NO5S — CID 52946861

IUPAC(4R)-3-ethyl-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one
SMILESCCN1C(=O)SC[C@H]1[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC/C(C)=C\C(=O)O2)O1
InChIInChI=1S/C24H35NO5S/c1-4-25-21(16-31-23(25)27)24(28)15-20-14-19(30-24)12-11-17(2)9-7-5-6-8-10-18(3)13-22(26)29-20/h5-7,9,13,17,19-21,28H,4,8,10-12,14-16H2,1-3H3/b6-5+,9-7-,18-13-/t17-,19-,20-,21+,24-/m1/s1
InChIKeyUHBLVXMFQQHCOH-OEHJBKSGSA-N
MW449.61 g/mol
LogP4.59
Rot. Bonds2

About (4R)-3-ethyl-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one

(4R)-3-ethyl-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one (PubChem CID 52946861) has the molecular formula C24H35NO5S and a molecular weight of 449.61 g/mol. Its IUPAC name is (4R)-3-ethyl-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-ethyl-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one
PubChem CID52946861
Molecular FormulaC24H35NO5S
Molecular Weight449.61 g/mol
Exact Mass449.22
IUPAC Name(4R)-3-ethyl-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one
SMILESCCN1C(=O)SC[C@H]1[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC/C(C)=C\C(=O)O2)O1
InChIInChI=1S/C24H35NO5S/c1-4-25-21(16-31-23(25)27)24(28)15-20-14-19(30-24)12-11-17(2)9-7-5-6-8-10-18(3)13-22(26)29-20/h5-7,9,13,17,19-21,28H,4,8,10-12,14-16H2,1-3H3/b6-5+,9-7-,18-13-/t17-,19-,20-,21+,24-/m1/s1
InChIKeyUHBLVXMFQQHCOH-OEHJBKSGSA-N
XLogP4.59
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.61
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (4R)-3-ethyl-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-ethyl-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one?
The IUPAC name of (4R)-3-ethyl-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one (CID 52946861) is (4R)-3-ethyl-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one.
What is the SMILES notation for (4R)-3-ethyl-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one?
The canonical SMILES for (4R)-3-ethyl-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one is CCN1C(=O)SC[C@H]1[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC/C(C)=C\C(=O)O2)O1.
What is the InChIKey of (4R)-3-ethyl-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one?
The InChIKey is UHBLVXMFQQHCOH-OEHJBKSGSA-N. The full InChI is InChI=1S/C24H35NO5S/c1-4-25-21(16-31-23(25)27)24(28)15-20-14-19(30-24)12-11-17(2)9-7-5-6-8-10-18(3)13-22(26)29-20/h5-7,9,13,17,19-21,28H,4,8,10-12,14-16H2,1-3H3/b6-5+,9-7-,18-13-/t17-,19-,20-,21+,24-/m1/s1.
What are the key properties of (4R)-3-ethyl-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one?
(4R)-3-ethyl-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one has a molecular weight of 449.61 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-ethyl-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 52946861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).