(1S,2S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-2,8,8,10,12,16-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C28H43NO6S — CID 10311583

About (1S,2S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-2,8,8,10,12,16-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

(1S,2S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-2,8,8,10,12,16-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 10311583) has the molecular formula C28H43NO6S and a molecular weight of 521.72 g/mol. Its IUPAC name is (1S,2S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-2,8,8,10,12,16-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: (1S,2S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-2,8,8,10,12,16-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 10311583
• Molecular Formula: C28H43NO6S
• Molecular Weight: 521.72 g/mol
• Exact Mass: 521.28
• IUPAC Name: (1S,2S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-2,8,8,10,12,16-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: C/C(=C\c1csc(C)n1)[C@H]1OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@]2(C)O[C@H]2[C@H]1C
• InChI: InChI=1S/C28H43NO6S/c1-15-10-9-11-28(8)26(35-28)18(4)24(16(2)12-20-14-36-19(5)29-20)34-22(31)13-21(30)27(6,7)25(33)17(3)23(15)32/h12,14-15,17-18,21,23-24,26,30,32H,9-11,13H2,1-8H3/b16-12+/t15-,17+,18-,21-,23-,24+,26-,28+/m0/s1
• InChIKey: KBSHPFNBYZYYTE-JJRGMHNCSA-N
• XLogP: 4.72
• TPSA: 109.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.72
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-2,8,8,10,12,16-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of (1S,2S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-2,8,8,10,12,16-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 10311583) is (1S,2S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-2,8,8,10,12,16-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for (1S,2S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-2,8,8,10,12,16-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for (1S,2S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-2,8,8,10,12,16-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is C/C(=C\c1csc(C)n1)[C@H]1OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@]2(C)O[C@H]2[C@H]1C.

What is the InChIKey of (1S,2S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-2,8,8,10,12,16-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is KBSHPFNBYZYYTE-JJRGMHNCSA-N. The full InChI is InChI=1S/C28H43NO6S/c1-15-10-9-11-28(8)26(35-28)18(4)24(16(2)12-20-14-36-19(5)29-20)34-22(31)13-21(30)27(6,7)25(33)17(3)23(15)32/h12,14-15,17-18,21,23-24,26,30,32H,9-11,13H2,1-8H3/b16-12+/t15-,17+,18-,21-,23-,24+,26-,28+/m0/s1.

What are the key properties of (1S,2S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-2,8,8,10,12,16-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

(1S,2S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-2,8,8,10,12,16-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 521.72 g/mol, XLogP of 4.72, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-2,8,8,10,12,16-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 10311583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).