(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C32H34N2O8S — CID 169276786

About (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 169276786) has the molecular formula C32H34N2O8S and a molecular weight of 606.70 g/mol. Its IUPAC name is (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

• Compound Name: (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 169276786
• Molecular Formula: C32H34N2O8S
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.20
• IUPAC Name: (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1OC(c3cnc(Cc4cccc([N+](=O)[O-])c4)s3)O[C@]12C(=O)CO
• InChI: InChI=1S/C32H34N2O8S/c1-30-9-8-20(36)12-18(30)6-7-21-22-13-26-32(25(38)16-35,31(22,2)14-23(37)28(21)30)42-29(41-26)24-15-33-27(43-24)11-17-4-3-5-19(10-17)34(39)40/h3-5,8-10,12,15,21-23,26,28-29,35,37H,6-7,11,13-14,16H2,1-2H3/t21-,22-,23-,26+,28+,29?,30-,31-,32+/m0/s1
• InChIKey: CGIJNRIFTAFEIN-FTPZVSJWSA-N
• XLogP: 4.24
• TPSA: 149.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The IUPAC name of (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 169276786) is (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

What is the SMILES notation for (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The canonical SMILES for (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1OC(c3cnc(Cc4cccc([N+](=O)[O-])c4)s3)O[C@]12C(=O)CO.

What is the InChIKey of (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The InChIKey is CGIJNRIFTAFEIN-FTPZVSJWSA-N. The full InChI is InChI=1S/C32H34N2O8S/c1-30-9-8-20(36)12-18(30)6-7-21-22-13-26-32(25(38)16-35,31(22,2)14-23(37)28(21)30)42-29(41-26)24-15-33-27(43-24)11-17-4-3-5-19(10-17)34(39)40/h3-5,8-10,12,15,21-23,26,28-29,35,37H,6-7,11,13-14,16H2,1-2H3/t21-,22-,23-,26+,28+,29?,30-,31-,32+/m0/s1.

What are the key properties of (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 606.70 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 169276786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).