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

C26H41N3O7S2 — CID 90921589

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

(1S,3S,7S,10R,11S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecane-17-sulfonamide (PubChem CID 90921589) has the molecular formula C26H41N3O7S2 and a molecular weight of 571.76 g/mol. Its IUPAC name is (1S,3S,7S,10R,11S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecane-17-sulfonamide.

Molecular Properties

• Compound Name: (1S,3S,7S,10R,11S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecane-17-sulfonamide
• PubChem CID: 90921589
• Molecular Formula: C26H41N3O7S2
• Molecular Weight: 571.76 g/mol
• Exact Mass: 571.24
• IUPAC Name: (1S,3S,7S,10R,11S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecane-17-sulfonamide
• SMILES: CC(=Cc1csc(C)n1)[C@@H]1C[C@H]2C(CCCC(C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1)N2S(N)(=O)=O
• InChI: InChI=1S/C26H41N3O7S2/c1-14-8-7-9-19-20(29(19)38(27,34)35)11-21(15(2)10-18-13-37-17(4)28-18)36-23(31)12-22(30)26(5,6)25(33)16(3)24(14)32/h10,13-14,16,19-22,24,30,32H,7-9,11-12H2,1-6H3,(H2,27,34,35)/t14?,16-,19?,20+,21+,22+,24+,29?/m1/s1
• InChIKey: DELGITAISRCIDM-ITOYMFIJSA-N
• XLogP: 2.58
• TPSA: 159.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.76
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
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 (1S,3S,7S,10R,11S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecane-17-sulfonamide?

The IUPAC name of (1S,3S,7S,10R,11S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecane-17-sulfonamide (CID 90921589) is (1S,3S,7S,10R,11S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecane-17-sulfonamide.

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

The canonical SMILES for (1S,3S,7S,10R,11S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecane-17-sulfonamide is CC(=Cc1csc(C)n1)[C@@H]1C[C@H]2C(CCCC(C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1)N2S(N)(=O)=O.

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

The InChIKey is DELGITAISRCIDM-ITOYMFIJSA-N. The full InChI is InChI=1S/C26H41N3O7S2/c1-14-8-7-9-19-20(29(19)38(27,34)35)11-21(15(2)10-18-13-37-17(4)28-18)36-23(31)12-22(30)26(5,6)25(33)16(3)24(14)32/h10,13-14,16,19-22,24,30,32H,7-9,11-12H2,1-6H3,(H2,27,34,35)/t14?,16-,19?,20+,21+,22+,24+,29?/m1/s1.

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

(1S,3S,7S,10R,11S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecane-17-sulfonamide has a molecular weight of 571.76 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,7S,10R,11S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecane-17-sulfonamide is sourced from PubChem (CID 90921589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).