(1S,3S,7S,10R,11S,16R)-7-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10-trimethyl-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

C30H45NO10S — CID 101492767

About (1S,3S,7S,10R,11S,16R)-7-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10-trimethyl-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,3S,7S,10R,11S,16R)-7-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10-trimethyl-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 101492767) has the molecular formula C30H45NO10S and a molecular weight of 611.75 g/mol. Its IUPAC name is (1S,3S,7S,10R,11S,16R)-7-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10-trimethyl-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,3S,7S,10R,11S,16R)-7-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10-trimethyl-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: 101492767
• Molecular Formula: C30H45NO10S
• Molecular Weight: 611.75 g/mol
• Exact Mass: 611.28
• IUPAC Name: (1S,3S,7S,10R,11S,16R)-7-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10-trimethyl-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]1C[C@@H]2O[C@@H]2CCCC[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)CC(=O)O1
• InChI: InChI=1S/C30H45NO10S/c1-15(10-18-14-42-17(3)31-18)21-11-22-20(38-22)9-7-6-8-19(33)16(2)28(37)30(4,5)24(12-25(34)39-21)41-29-27(36)26(35)23(13-32)40-29/h10,14,16,19-24,26-27,29,32-33,35-36H,6-9,11-13H2,1-5H3/b15-10+/t16-,19+,20-,21+,22+,23-,24+,26-,27+,29-/m1/s1
• InChIKey: KIRUUCDTXBZETK-QJDDOFHLSA-N
• XLogP: 2.30
• TPSA: 168.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S,10R,11S,16R)-7-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10-trimethyl-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,3S,7S,10R,11S,16R)-7-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10-trimethyl-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 101492767) is (1S,3S,7S,10R,11S,16R)-7-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10-trimethyl-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,3S,7S,10R,11S,16R)-7-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10-trimethyl-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,3S,7S,10R,11S,16R)-7-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10-trimethyl-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]1C[C@@H]2O[C@@H]2CCCC[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)CC(=O)O1.

What is the InChIKey of (1S,3S,7S,10R,11S,16R)-7-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10-trimethyl-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 KIRUUCDTXBZETK-QJDDOFHLSA-N. The full InChI is InChI=1S/C30H45NO10S/c1-15(10-18-14-42-17(3)31-18)21-11-22-20(38-22)9-7-6-8-19(33)16(2)28(37)30(4,5)24(12-25(34)39-21)41-29-27(36)26(35)23(13-32)40-29/h10,14,16,19-24,26-27,29,32-33,35-36H,6-9,11-13H2,1-5H3/b15-10+/t16-,19+,20-,21+,22+,23-,24+,26-,27+,29-/m1/s1.

What are the key properties of (1S,3S,7S,10R,11S,16R)-7-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10-trimethyl-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,3S,7S,10R,11S,16R)-7-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10-trimethyl-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 611.75 g/mol, XLogP of 2.30, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,7S,10R,11S,16R)-7-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10-trimethyl-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 101492767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).