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

C28H42N2O6S — CID 90719323

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

(7S,10R,11S,12S,16R)-17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[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 90719323) has the molecular formula C28H42N2O6S and a molecular weight of 534.72 g/mol. Its IUPAC name is (7S,10R,11S,12S,16R)-17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[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: (7S,10R,11S,12S,16R)-17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[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: 90719323
• Molecular Formula: C28H42N2O6S
• Molecular Weight: 534.72 g/mol
• Exact Mass: 534.28
• IUPAC Name: (7S,10R,11S,12S,16R)-17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[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: CC(=O)N1C2CC(C(C)=Cc3csc(C)n3)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@H]21
• InChI: InChI=1S/C28H42N2O6S/c1-15-9-8-10-21-22(30(21)19(5)31)12-23(16(2)11-20-14-37-18(4)29-20)36-25(33)13-24(32)28(6,7)27(35)17(3)26(15)34/h11,14-15,17,21-24,26,32,34H,8-10,12-13H2,1-7H3/t15-,17+,21+,22?,23?,24-,26-,30?/m0/s1
• InChIKey: ORAGYCSXIZIJKI-VRNDMRFDSA-N
• XLogP: 3.92
• TPSA: 116.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.72
LogP ≤ 5	3.92
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 (7S,10R,11S,12S,16R)-17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[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 (7S,10R,11S,12S,16R)-17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[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 90719323) is (7S,10R,11S,12S,16R)-17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[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 (7S,10R,11S,12S,16R)-17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[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 (7S,10R,11S,12S,16R)-17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[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 CC(=O)N1C2CC(C(C)=Cc3csc(C)n3)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@H]21.

What is the InChIKey of (7S,10R,11S,12S,16R)-17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[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 ORAGYCSXIZIJKI-VRNDMRFDSA-N. The full InChI is InChI=1S/C28H42N2O6S/c1-15-9-8-10-21-22(30(21)19(5)31)12-23(16(2)11-20-14-37-18(4)29-20)36-25(33)13-24(32)28(6,7)27(35)17(3)26(15)34/h11,14-15,17,21-24,26,32,34H,8-10,12-13H2,1-7H3/t15-,17+,21+,22?,23?,24-,26-,30?/m0/s1.

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

(7S,10R,11S,12S,16R)-17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[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 534.72 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,10R,11S,12S,16R)-17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[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 90719323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).