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

C30H47N3O7S2 — CID 23521754

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

7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-pyrrolidin-1-ylsulfonyl-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 23521754) has the molecular formula C30H47N3O7S2 and a molecular weight of 625.85 g/mol. Its IUPAC name is 7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-pyrrolidin-1-ylsulfonyl-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: 7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-pyrrolidin-1-ylsulfonyl-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 23521754
• Molecular Formula: C30H47N3O7S2
• Molecular Weight: 625.85 g/mol
• Exact Mass: 625.29
• IUPAC Name: 7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-pyrrolidin-1-ylsulfonyl-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: C/C(=C\c1csc(C)n1)C1CC2C(CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1)N2S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C30H47N3O7S2/c1-18-10-9-11-23-24(33(23)42(38,39)32-12-7-8-13-32)15-25(19(2)14-22-17-41-21(4)31-22)40-27(35)16-26(34)30(5,6)29(37)20(3)28(18)36/h14,17-18,20,23-26,28,34,36H,7-13,15-16H2,1-6H3/b19-14+
• InChIKey: GAPIKIYTLLGCQR-XMHGGMMESA-N
• XLogP: 3.71
• TPSA: 137.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.85
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-pyrrolidin-1-ylsulfonyl-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione (CID 23521754) is 7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-pyrrolidin-1-ylsulfonyl-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione.

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

The canonical SMILES for 7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-pyrrolidin-1-ylsulfonyl-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione is C/C(=C\c1csc(C)n1)C1CC2C(CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1)N2S(=O)(=O)N1CCCC1.

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

The InChIKey is GAPIKIYTLLGCQR-XMHGGMMESA-N. The full InChI is InChI=1S/C30H47N3O7S2/c1-18-10-9-11-23-24(33(23)42(38,39)32-12-7-8-13-32)15-25(19(2)14-22-17-41-21(4)31-22)40-27(35)16-26(34)30(5,6)29(37)20(3)28(18)36/h14,17-18,20,23-26,28,34,36H,7-13,15-16H2,1-6H3/b19-14+.

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

7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-pyrrolidin-1-ylsulfonyl-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 625.85 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-pyrrolidin-1-ylsulfonyl-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 23521754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).