(3S,7S,10R,11R,12S)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

C29H44N2O5S — CID 91116910

About (3S,7S,10R,11R,12S)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

(3S,7S,10R,11R,12S)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 91116910) has the molecular formula C29H44N2O5S and a molecular weight of 532.75 g/mol. Its IUPAC name is (3S,7S,10R,11R,12S)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: (3S,7S,10R,11R,12S)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 91116910
• Molecular Formula: C29H44N2O5S
• Molecular Weight: 532.75 g/mol
• Exact Mass: 532.30
• IUPAC Name: (3S,7S,10R,11R,12S)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: C=CCC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)N[C@H](C=Cc2csc(C)n2)CC2OC2(C)CCC[C@H](C)[C@H]1O
• InChI: InChI=1S/C29H44N2O5S/c1-7-8-11-22-26(34)18(2)10-9-14-29(6)24(36-29)15-20(12-13-21-17-37-19(3)30-21)31-25(33)16-23(32)28(4,5)27(22)35/h7,12-13,17-18,20,22-24,26,32,34H,1,8-11,14-16H2,2-6H3,(H,31,33)/t18-,20+,22+,23-,24?,26+,29?/m0/s1
• InChIKey: XTIIOKCRISVPDA-YXITUUSPSA-N
• XLogP: 4.61
• TPSA: 112.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.75
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,7S,10R,11R,12S)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of (3S,7S,10R,11R,12S)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (CID 91116910) is (3S,7S,10R,11R,12S)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for (3S,7S,10R,11R,12S)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for (3S,7S,10R,11R,12S)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is C=CCC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)N[C@H](C=Cc2csc(C)n2)CC2OC2(C)CCC[C@H](C)[C@H]1O.

What is the InChIKey of (3S,7S,10R,11R,12S)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is XTIIOKCRISVPDA-YXITUUSPSA-N. The full InChI is InChI=1S/C29H44N2O5S/c1-7-8-11-22-26(34)18(2)10-9-14-29(6)24(36-29)15-20(12-13-21-17-37-19(3)30-21)31-25(33)16-23(32)28(4,5)27(22)35/h7,12-13,17-18,20,22-24,26,32,34H,1,8-11,14-16H2,2-6H3,(H,31,33)/t18-,20+,22+,23-,24?,26+,29?/m0/s1.

What are the key properties of (3S,7S,10R,11R,12S)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

(3S,7S,10R,11R,12S)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 532.75 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S,10R,11R,12S)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 91116910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).