methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate

C27H35NO9 — CID 54724550

About methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate

methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate (PubChem CID 54724550) has the molecular formula C27H35NO9 and a molecular weight of 517.58 g/mol. Its IUPAC name is methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate
• PubChem CID: 54724550
• Molecular Formula: C27H35NO9
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.23
• IUPAC Name: methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate
• SMILES: COC(=O)[C@H]1[C@@H](C)O[C@@]2(C)CC(=O)[C@@H]3O[C@@]12O[C@H]([C@H](C)/C=C(C)/C=C/C(O)=C1\C(=O)CN(C)C1=O)[C@H]3C
• InChI: InChI=1S/C27H35NO9/c1-13(8-9-17(29)20-19(31)12-28(6)24(20)32)10-14(2)22-15(3)23-18(30)11-26(5)27(36-22,37-23)21(16(4)35-26)25(33)34-7/h8-10,14-16,21-23,29H,11-12H2,1-7H3/b9-8+,13-10+,20-17-/t14-,15-,16-,21-,22-,23-,26+,27+/m1/s1
• InChIKey: GJDWUPRATYQDKW-VCAHYFOQSA-N
• XLogP: 2.03
• TPSA: 128.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate?

The IUPAC name of methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate (CID 54724550) is methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate.

What is the SMILES notation for methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate?

The canonical SMILES for methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate is COC(=O)[C@H]1[C@@H](C)O[C@@]2(C)CC(=O)[C@@H]3O[C@@]12O[C@H]([C@H](C)/C=C(C)/C=C/C(O)=C1\C(=O)CN(C)C1=O)[C@H]3C.

What is the InChIKey of methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate?

The InChIKey is GJDWUPRATYQDKW-VCAHYFOQSA-N. The full InChI is InChI=1S/C27H35NO9/c1-13(8-9-17(29)20-19(31)12-28(6)24(20)32)10-14(2)22-15(3)23-18(30)11-26(5)27(36-22,37-23)21(16(4)35-26)25(33)34-7/h8-10,14-16,21-23,29H,11-12H2,1-7H3/b9-8+,13-10+,20-17-/t14-,15-,16-,21-,22-,23-,26+,27+/m1/s1.

What are the key properties of methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate?

methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate has a molecular weight of 517.58 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate is sourced from PubChem (CID 54724550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).