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

C33H35NO8S — CID 176767872

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

(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[5-[(4-nitrophenyl)methyl]thiophen-2-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 176767872) has the molecular formula C33H35NO8S and a molecular weight of 605.71 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[5-[(4-nitrophenyl)methyl]thiophen-2-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,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[5-[(4-nitrophenyl)methyl]thiophen-2-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 176767872
• Molecular Formula: C33H35NO8S
• Molecular Weight: 605.71 g/mol
• Exact Mass: 605.21
• IUPAC Name: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[5-[(4-nitrophenyl)methyl]thiophen-2-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]1O[C@@H](c3ccc(Cc4ccc([N+](=O)[O-])cc4)s3)O[C@]12C(=O)CO
• InChI: InChI=1S/C33H35NO8S/c1-31-12-11-21(36)14-19(31)5-9-23-24-15-28-33(27(38)17-35,32(24,2)16-25(37)29(23)31)42-30(41-28)26-10-8-22(43-26)13-18-3-6-20(7-4-18)34(39)40/h3-4,6-8,10-12,14,23-25,28-30,35,37H,5,9,13,15-17H2,1-2H3/t23-,24-,25-,28+,29+,30+,31-,32-,33+/m0/s1
• InChIKey: WZCYFLOLMDBSGA-SSTCEXNFSA-N
• XLogP: 4.85
• TPSA: 136.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.71
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[5-[(4-nitrophenyl)methyl]thiophen-2-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,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[5-[(4-nitrophenyl)methyl]thiophen-2-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 176767872) is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[5-[(4-nitrophenyl)methyl]thiophen-2-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,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[5-[(4-nitrophenyl)methyl]thiophen-2-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,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[5-[(4-nitrophenyl)methyl]thiophen-2-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]1O[C@@H](c3ccc(Cc4ccc([N+](=O)[O-])cc4)s3)O[C@]12C(=O)CO.

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

The InChIKey is WZCYFLOLMDBSGA-SSTCEXNFSA-N. The full InChI is InChI=1S/C33H35NO8S/c1-31-12-11-21(36)14-19(31)5-9-23-24-15-28-33(27(38)17-35,32(24,2)16-25(37)29(23)31)42-30(41-28)26-10-8-22(43-26)13-18-3-6-20(7-4-18)34(39)40/h3-4,6-8,10-12,14,23-25,28-30,35,37H,5,9,13,15-17H2,1-2H3/t23-,24-,25-,28+,29+,30+,31-,32-,33+/m0/s1.

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

(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[5-[(4-nitrophenyl)methyl]thiophen-2-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 605.71 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[5-[(4-nitrophenyl)methyl]thiophen-2-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 176767872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).