(1R,5S,7Z,12S,13S,14R,16R)-13-hydroxy-8,12,14,16-tetramethyl-5-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,19-dioxabicyclo[14.3.0]nonadec-7-ene-3,15,18-trione

C28H39NO6S — CID 44538347

About (1R,5S,7Z,12S,13S,14R,16R)-13-hydroxy-8,12,14,16-tetramethyl-5-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,19-dioxabicyclo[14.3.0]nonadec-7-ene-3,15,18-trione

(1R,5S,7Z,12S,13S,14R,16R)-13-hydroxy-8,12,14,16-tetramethyl-5-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,19-dioxabicyclo[14.3.0]nonadec-7-ene-3,15,18-trione (PubChem CID 44538347) has the molecular formula C28H39NO6S and a molecular weight of 517.69 g/mol. Its IUPAC name is (1R,5S,7Z,12S,13S,14R,16R)-13-hydroxy-8,12,14,16-tetramethyl-5-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,19-dioxabicyclo[14.3.0]nonadec-7-ene-3,15,18-trione.

Molecular Properties

• Compound Name: (1R,5S,7Z,12S,13S,14R,16R)-13-hydroxy-8,12,14,16-tetramethyl-5-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,19-dioxabicyclo[14.3.0]nonadec-7-ene-3,15,18-trione
• PubChem CID: 44538347
• Molecular Formula: C28H39NO6S
• Molecular Weight: 517.69 g/mol
• Exact Mass: 517.25
• IUPAC Name: (1R,5S,7Z,12S,13S,14R,16R)-13-hydroxy-8,12,14,16-tetramethyl-5-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,19-dioxabicyclo[14.3.0]nonadec-7-ene-3,15,18-trione
• SMILES: C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H]2OC(=O)C[C@@]2(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1
• InChI: InChI=1S/C28H39NO6S/c1-16-8-7-9-17(2)26(32)19(4)27(33)28(6)14-25(31)35-23(28)13-24(30)34-22(11-10-16)18(3)12-21-15-36-20(5)29-21/h10,12,15,17,19,22-23,26,32H,7-9,11,13-14H2,1-6H3/b16-10-,18-12+/t17-,19+,22-,23+,26-,28+/m0/s1
• InChIKey: JAPMXYQHDJCBTE-ZJYBDYJUSA-N
• XLogP: 5.20
• TPSA: 102.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.69
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7Z,12S,13S,14R,16R)-13-hydroxy-8,12,14,16-tetramethyl-5-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,19-dioxabicyclo[14.3.0]nonadec-7-ene-3,15,18-trione?

The IUPAC name of (1R,5S,7Z,12S,13S,14R,16R)-13-hydroxy-8,12,14,16-tetramethyl-5-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,19-dioxabicyclo[14.3.0]nonadec-7-ene-3,15,18-trione (CID 44538347) is (1R,5S,7Z,12S,13S,14R,16R)-13-hydroxy-8,12,14,16-tetramethyl-5-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,19-dioxabicyclo[14.3.0]nonadec-7-ene-3,15,18-trione.

What is the SMILES notation for (1R,5S,7Z,12S,13S,14R,16R)-13-hydroxy-8,12,14,16-tetramethyl-5-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,19-dioxabicyclo[14.3.0]nonadec-7-ene-3,15,18-trione?

The canonical SMILES for (1R,5S,7Z,12S,13S,14R,16R)-13-hydroxy-8,12,14,16-tetramethyl-5-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,19-dioxabicyclo[14.3.0]nonadec-7-ene-3,15,18-trione is C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H]2OC(=O)C[C@@]2(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1.

What is the InChIKey of (1R,5S,7Z,12S,13S,14R,16R)-13-hydroxy-8,12,14,16-tetramethyl-5-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,19-dioxabicyclo[14.3.0]nonadec-7-ene-3,15,18-trione?

The InChIKey is JAPMXYQHDJCBTE-ZJYBDYJUSA-N. The full InChI is InChI=1S/C28H39NO6S/c1-16-8-7-9-17(2)26(32)19(4)27(33)28(6)14-25(31)35-23(28)13-24(30)34-22(11-10-16)18(3)12-21-15-36-20(5)29-21/h10,12,15,17,19,22-23,26,32H,7-9,11,13-14H2,1-6H3/b16-10-,18-12+/t17-,19+,22-,23+,26-,28+/m0/s1.

What are the key properties of (1R,5S,7Z,12S,13S,14R,16R)-13-hydroxy-8,12,14,16-tetramethyl-5-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,19-dioxabicyclo[14.3.0]nonadec-7-ene-3,15,18-trione?

(1R,5S,7Z,12S,13S,14R,16R)-13-hydroxy-8,12,14,16-tetramethyl-5-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,19-dioxabicyclo[14.3.0]nonadec-7-ene-3,15,18-trione has a molecular weight of 517.69 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,7Z,12S,13S,14R,16R)-13-hydroxy-8,12,14,16-tetramethyl-5-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,19-dioxabicyclo[14.3.0]nonadec-7-ene-3,15,18-trione is sourced from PubChem (CID 44538347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).