(4S,7R,8S,9S,13Z,16S)-16-[(E)-1-(2,5-dimethyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4-hydroxy-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione

C28H43NO5 — CID 58594612

IUPAC(4S,7R,8S,9S,13Z,16S)-16-[(E)-1-(2,5-dimethyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4-hydroxy-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC/C(=C\c1nc(C)oc1C)[C@@H]1C/C=C\CCC[C@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C28H43NO5/c1-17-13-11-9-10-12-14-24(18(2)15-23-21(5)33-22(6)29-23)34-26(31)16-25(30)28(7,8)27(32)20(4)19(17)3/h10,12,15,17,19-20,24-25,30H,9,11,13-14,16H2,1-8H3/b12-10-,18-15+/t17-,19-,20+,24-,25-/m0/s1
InChIKeyUJYXAZDAJVPVKU-WIBHTMDZSA-N
MW473.65 g/mol
LogP5.99
Rot. Bonds2

About (4S,7R,8S,9S,13Z,16S)-16-[(E)-1-(2,5-dimethyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4-hydroxy-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione

(4S,7R,8S,9S,13Z,16S)-16-[(E)-1-(2,5-dimethyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4-hydroxy-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 58594612) has the molecular formula C28H43NO5 and a molecular weight of 473.65 g/mol. Its IUPAC name is (4S,7R,8S,9S,13Z,16S)-16-[(E)-1-(2,5-dimethyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4-hydroxy-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,13Z,16S)-16-[(E)-1-(2,5-dimethyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4-hydroxy-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID58594612
Molecular FormulaC28H43NO5
Molecular Weight473.65 g/mol
Exact Mass473.31
IUPAC Name(4S,7R,8S,9S,13Z,16S)-16-[(E)-1-(2,5-dimethyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4-hydroxy-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC/C(=C\c1nc(C)oc1C)[C@@H]1C/C=C\CCC[C@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C28H43NO5/c1-17-13-11-9-10-12-14-24(18(2)15-23-21(5)33-22(6)29-23)34-26(31)16-25(30)28(7,8)27(32)20(4)19(17)3/h10,12,15,17,19-20,24-25,30H,9,11,13-14,16H2,1-8H3/b12-10-,18-15+/t17-,19-,20+,24-,25-/m0/s1
InChIKeyUJYXAZDAJVPVKU-WIBHTMDZSA-N
XLogP5.99
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.65
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,7R,8S,9S,13Z,16S)-16-[(E)-1-(2,5-dimethyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4-hydroxy-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,13Z,16S)-16-[(E)-1-(2,5-dimethyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4-hydroxy-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,13Z,16S)-16-[(E)-1-(2,5-dimethyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4-hydroxy-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione (CID 58594612) is (4S,7R,8S,9S,13Z,16S)-16-[(E)-1-(2,5-dimethyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4-hydroxy-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,13Z,16S)-16-[(E)-1-(2,5-dimethyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4-hydroxy-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,13Z,16S)-16-[(E)-1-(2,5-dimethyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4-hydroxy-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione is C/C(=C\c1nc(C)oc1C)[C@@H]1C/C=C\CCC[C@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.
What is the InChIKey of (4S,7R,8S,9S,13Z,16S)-16-[(E)-1-(2,5-dimethyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4-hydroxy-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is UJYXAZDAJVPVKU-WIBHTMDZSA-N. The full InChI is InChI=1S/C28H43NO5/c1-17-13-11-9-10-12-14-24(18(2)15-23-21(5)33-22(6)29-23)34-26(31)16-25(30)28(7,8)27(32)20(4)19(17)3/h10,12,15,17,19-20,24-25,30H,9,11,13-14,16H2,1-8H3/b12-10-,18-15+/t17-,19-,20+,24-,25-/m0/s1.
What are the key properties of (4S,7R,8S,9S,13Z,16S)-16-[(E)-1-(2,5-dimethyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4-hydroxy-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
(4S,7R,8S,9S,13Z,16S)-16-[(E)-1-(2,5-dimethyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4-hydroxy-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 473.65 g/mol, XLogP of 5.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,13Z,16S)-16-[(E)-1-(2,5-dimethyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4-hydroxy-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 58594612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).