(7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-17-methylsulfonyl-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

C27H42N2O7S2 — CID 59066076

About (7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-17-methylsulfonyl-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

(7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-17-methylsulfonyl-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 59066076) has the molecular formula C27H42N2O7S2 and a molecular weight of 570.77 g/mol. Its IUPAC name is (7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-17-methylsulfonyl-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: (7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-17-methylsulfonyl-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: 59066076
• Molecular Formula: C27H42N2O7S2
• Molecular Weight: 570.77 g/mol
• Exact Mass: 570.24
• IUPAC Name: (7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-17-methylsulfonyl-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)C1CC2[C@@H](CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1)N2S(C)(=O)=O
• InChI: InChI=1S/C27H42N2O7S2/c1-15-9-8-10-20-21(29(20)38(7,34)35)12-22(16(2)11-19-14-37-18(4)28-19)36-24(31)13-23(30)27(5,6)26(33)17(3)25(15)32/h11,14-15,17,20-23,25,30,32H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20+,21?,22?,23-,25-,29?/m0/s1
• InChIKey: SKXZAZYGLXJFCZ-BTYQIULYSA-N
• XLogP: 3.33
• TPSA: 133.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.77
LogP ≤ 5	3.33
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 (7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-17-methylsulfonyl-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 (7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-17-methylsulfonyl-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 59066076) is (7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-17-methylsulfonyl-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 (7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-17-methylsulfonyl-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 (7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-17-methylsulfonyl-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)C1CC2[C@@H](CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1)N2S(C)(=O)=O.

What is the InChIKey of (7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-17-methylsulfonyl-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 SKXZAZYGLXJFCZ-BTYQIULYSA-N. The full InChI is InChI=1S/C27H42N2O7S2/c1-15-9-8-10-20-21(29(20)38(7,34)35)12-22(16(2)11-19-14-37-18(4)28-19)36-24(31)13-23(30)27(5,6)26(33)17(3)25(15)32/h11,14-15,17,20-23,25,30,32H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20+,21?,22?,23-,25-,29?/m0/s1.

What are the key properties of (7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-17-methylsulfonyl-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?

(7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-17-methylsulfonyl-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 570.77 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-17-methylsulfonyl-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 59066076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).