(1S,3S,7S,10R,11S,12S,16R)-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10,12,16-pentamethyl-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

C32H49NO10S — CID 46199662

About (1S,3S,7S,10R,11S,12S,16R)-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10,12,16-pentamethyl-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,12S,16R)-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10,12,16-pentamethyl-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 46199662) has the molecular formula C32H49NO10S and a molecular weight of 639.81 g/mol. Its IUPAC name is (1S,3S,7S,10R,11S,12S,16R)-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10,12,16-pentamethyl-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,12S,16R)-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10,12,16-pentamethyl-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: 46199662
• Molecular Formula: C32H49NO10S
• Molecular Weight: 639.81 g/mol
• Exact Mass: 639.31
• IUPAC Name: (1S,3S,7S,10R,11S,12S,16R)-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10,12,16-pentamethyl-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@]2(C)CCC[C@H](C)[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/C32H49NO10S/c1-16-9-8-10-32(7)24(43-32)12-21(17(2)11-20-15-44-19(4)33-20)40-25(35)13-23(31(5,6)29(39)18(3)26(16)36)42-30-28(38)27(37)22(14-34)41-30/h11,15-16,18,21-24,26-28,30,34,36-38H,8-10,12-14H2,1-7H3/b17-11+/t16-,18+,21-,22+,23-,24-,26-,27-,28+,30-,32+/m0/s1
• InChIKey: AFWGTYVSXAWKLJ-XCKDZRBDSA-N
• XLogP: 2.94
• TPSA: 168.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.81
LogP ≤ 5	2.94
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,12S,16R)-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10,12,16-pentamethyl-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,12S,16R)-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10,12,16-pentamethyl-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 46199662) is (1S,3S,7S,10R,11S,12S,16R)-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10,12,16-pentamethyl-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,12S,16R)-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10,12,16-pentamethyl-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,12S,16R)-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10,12,16-pentamethyl-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@]2(C)CCC[C@H](C)[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,12S,16R)-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10,12,16-pentamethyl-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 AFWGTYVSXAWKLJ-XCKDZRBDSA-N. The full InChI is InChI=1S/C32H49NO10S/c1-16-9-8-10-32(7)24(43-32)12-21(17(2)11-20-15-44-19(4)33-20)40-25(35)13-23(31(5,6)29(39)18(3)26(16)36)42-30-28(38)27(37)22(14-34)41-30/h11,15-16,18,21-24,26-28,30,34,36-38H,8-10,12-14H2,1-7H3/b17-11+/t16-,18+,21-,22+,23-,24-,26-,27-,28+,30-,32+/m0/s1.

What are the key properties of (1S,3S,7S,10R,11S,12S,16R)-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10,12,16-pentamethyl-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,12S,16R)-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10,12,16-pentamethyl-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 639.81 g/mol, XLogP of 2.94, 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,12S,16R)-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10,12,16-pentamethyl-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 46199662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).