methyl 2-[(3R,4R)-4-[(1aR,3R,3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-3-[1-(2-hydroxyethyl)-5-oxo-2H-pyrrol-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate

C33H43NO11 — CID 177401597

About methyl 2-[(3R,4R)-4-[(1aR,3R,3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-3-[1-(2-hydroxyethyl)-5-oxo-2H-pyrrol-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate

methyl 2-[(3R,4R)-4-[(1aR,3R,3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-3-[1-(2-hydroxyethyl)-5-oxo-2H-pyrrol-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate (PubChem CID 177401597) has the molecular formula C33H43NO11 and a molecular weight of 629.70 g/mol. Its IUPAC name is methyl 2-[(3R,4R)-4-[(1aR,3R,3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-3-[1-(2-hydroxyethyl)-5-oxo-2H-pyrrol-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3R,4R)-4-[(1aR,3R,3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-3-[1-(2-hydroxyethyl)-5-oxo-2H-pyrrol-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate
• PubChem CID: 177401597
• Molecular Formula: C33H43NO11
• Molecular Weight: 629.70 g/mol
• Exact Mass: 629.28
• IUPAC Name: methyl 2-[(3R,4R)-4-[(1aR,3R,3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-3-[1-(2-hydroxyethyl)-5-oxo-2H-pyrrol-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate
• SMILES: C=C1[C@@H]([C@@]2(C)C=CC(=O)OC(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](C3=CCN(CCO)C3=O)C[C@H]3O[C@]132
• InChI: InChI=1S/C33H43NO11/c1-17-26(31(6)11-9-24(38)45-30(4,5)22(31)16-25(39)41-8)27(42-18(2)36)28(43-19(3)37)32(7)21(15-23-33(17,32)44-23)20-10-12-34(13-14-35)29(20)40/h9-11,21-23,26-28,35H,1,12-16H2,2-8H3/t21-,22-,23+,26+,27+,28-,31-,32+,33+/m0/s1
• InChIKey: RCSBDGKQDBRWCX-BCQXRMRSSA-N
• XLogP: 2.04
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.70
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4R)-4-[(1aR,3R,3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-3-[1-(2-hydroxyethyl)-5-oxo-2H-pyrrol-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate?

The IUPAC name of methyl 2-[(3R,4R)-4-[(1aR,3R,3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-3-[1-(2-hydroxyethyl)-5-oxo-2H-pyrrol-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate (CID 177401597) is methyl 2-[(3R,4R)-4-[(1aR,3R,3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-3-[1-(2-hydroxyethyl)-5-oxo-2H-pyrrol-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate.

What is the SMILES notation for methyl 2-[(3R,4R)-4-[(1aR,3R,3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-3-[1-(2-hydroxyethyl)-5-oxo-2H-pyrrol-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate?

The canonical SMILES for methyl 2-[(3R,4R)-4-[(1aR,3R,3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-3-[1-(2-hydroxyethyl)-5-oxo-2H-pyrrol-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate is C=C1[C@@H]([C@@]2(C)C=CC(=O)OC(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](C3=CCN(CCO)C3=O)C[C@H]3O[C@]132.

What is the InChIKey of methyl 2-[(3R,4R)-4-[(1aR,3R,3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-3-[1-(2-hydroxyethyl)-5-oxo-2H-pyrrol-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate?

The InChIKey is RCSBDGKQDBRWCX-BCQXRMRSSA-N. The full InChI is InChI=1S/C33H43NO11/c1-17-26(31(6)11-9-24(38)45-30(4,5)22(31)16-25(39)41-8)27(42-18(2)36)28(43-19(3)37)32(7)21(15-23-33(17,32)44-23)20-10-12-34(13-14-35)29(20)40/h9-11,21-23,26-28,35H,1,12-16H2,2-8H3/t21-,22-,23+,26+,27+,28-,31-,32+,33+/m0/s1.

What are the key properties of methyl 2-[(3R,4R)-4-[(1aR,3R,3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-3-[1-(2-hydroxyethyl)-5-oxo-2H-pyrrol-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate?

methyl 2-[(3R,4R)-4-[(1aR,3R,3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-3-[1-(2-hydroxyethyl)-5-oxo-2H-pyrrol-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate has a molecular weight of 629.70 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3R,4R)-4-[(1aR,3R,3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-3-[1-(2-hydroxyethyl)-5-oxo-2H-pyrrol-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate is sourced from PubChem (CID 177401597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).