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

C82H123N3O18S3 — CID 159606361

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

bis((1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-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)-3-[(E)-1-(2-ethenyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 159606361) has the molecular formula C82H123N3O18S3 and a molecular weight of 1535.09 g/mol. Its IUPAC name is bis((1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-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)-3-[(E)-1-(2-ethenyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: bis((1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-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)-3-[(E)-1-(2-ethenyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 159606361
• Molecular Formula: C82H123N3O18S3
• Molecular Weight: 1535.09 g/mol
• Exact Mass: 1533.80
• IUPAC Name: bis((1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-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)-3-[(E)-1-(2-ethenyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-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)CC(=O)O1.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)CC(=O)O1.C=Cc1nc(/C=C(\C)[C@@H]2C[C@@H]3O[C@]3(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1
• InChI: InChI=1S/C28H41NO6S.2C27H41NO6S/c1-8-23-29-19(15-36-23)12-17(3)20-13-22-28(7,35-22)11-9-10-16(2)25(32)18(4)26(33)27(5,6)21(30)14-24(31)34-20;2*1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h8,12,15-16,18,20-22,25,30,32H,1,9-11,13-14H2,2-7H3;2*11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b17-12+;2*16-11+/t16-,18+,20-,21-,22-,25-,28+;2*15-,17+,20-,21-,22-,24-,27+/m000/s1
• InChIKey: MMCZSJVLWOBEBM-LNIHLJPUSA-N
• XLogP: 13.77
• TPSA: 327.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 7
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1535.09
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of bis((1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-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)-3-[(E)-1-(2-ethenyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 159606361) is bis((1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-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)-3-[(E)-1-(2-ethenyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

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

The canonical SMILES for bis((1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-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)-3-[(E)-1-(2-ethenyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-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)CC(=O)O1.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)CC(=O)O1.C=Cc1nc(/C=C(\C)[C@@H]2C[C@@H]3O[C@]3(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1.

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

The InChIKey is MMCZSJVLWOBEBM-LNIHLJPUSA-N. The full InChI is InChI=1S/C28H41NO6S.2C27H41NO6S/c1-8-23-29-19(15-36-23)12-17(3)20-13-22-28(7,35-22)11-9-10-16(2)25(32)18(4)26(33)27(5,6)21(30)14-24(31)34-20;2*1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h8,12,15-16,18,20-22,25,30,32H,1,9-11,13-14H2,2-7H3;2*11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b17-12+;2*16-11+/t16-,18+,20-,21-,22-,25-,28+;2*15-,17+,20-,21-,22-,24-,27+/m000/s1.

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

bis((1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-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)-3-[(E)-1-(2-ethenyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 1535.09 g/mol, XLogP of 13.77, 7 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis((1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-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)-3-[(E)-1-(2-ethenyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 159606361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).