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

C31H48N2O6S — CID 177460128

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

(1S,3S,7S,10R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-17-(3-methylbutanoyl)-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 177460128) has the molecular formula C31H48N2O6S and a molecular weight of 576.80 g/mol. Its IUPAC name is (1S,3S,7S,10R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-17-(3-methylbutanoyl)-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: (1S,3S,7S,10R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-17-(3-methylbutanoyl)-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 177460128
• Molecular Formula: C31H48N2O6S
• Molecular Weight: 576.80 g/mol
• Exact Mass: 576.32
• IUPAC Name: (1S,3S,7S,10R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-17-(3-methylbutanoyl)-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: C/C(=C\c1csc(C)n1)[C@@H]1C[C@H]2[C@@H](CCC[C@H](C)C(O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1)N2C(=O)CC(C)C
• InChI: InChI=1S/C31H48N2O6S/c1-17(2)12-27(35)33-23-11-9-10-18(3)29(37)20(5)30(38)31(7,8)26(34)15-28(36)39-25(14-24(23)33)19(4)13-22-16-40-21(6)32-22/h13,16-18,20,23-26,29,34,37H,9-12,14-15H2,1-8H3/b19-13+/t18-,20+,23+,24-,25-,26-,29?,33?/m0/s1
• InChIKey: NYJKIFOZSDIFSR-XWFZNGEFSA-N
• XLogP: 4.95
• TPSA: 116.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.80
LogP ≤ 5	4.95
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,3S,7S,10R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-17-(3-methylbutanoyl)-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of (1S,3S,7S,10R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-17-(3-methylbutanoyl)-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione (CID 177460128) is (1S,3S,7S,10R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-17-(3-methylbutanoyl)-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione.

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

The canonical SMILES for (1S,3S,7S,10R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-17-(3-methylbutanoyl)-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione is C/C(=C\c1csc(C)n1)[C@@H]1C[C@H]2[C@@H](CCC[C@H](C)C(O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1)N2C(=O)CC(C)C.

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

The InChIKey is NYJKIFOZSDIFSR-XWFZNGEFSA-N. The full InChI is InChI=1S/C31H48N2O6S/c1-17(2)12-27(35)33-23-11-9-10-18(3)29(37)20(5)30(38)31(7,8)26(34)15-28(36)39-25(14-24(23)33)19(4)13-22-16-40-21(6)32-22/h13,16-18,20,23-26,29,34,37H,9-12,14-15H2,1-8H3/b19-13+/t18-,20+,23+,24-,25-,26-,29?,33?/m0/s1.

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

(1S,3S,7S,10R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-17-(3-methylbutanoyl)-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 576.80 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,7S,10R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-17-(3-methylbutanoyl)-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 177460128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).