(3S)-1-[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,7R)-4-hydroxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]oxycarbonylpyrrolidine-3-carboxylic acid

C32H48N2O10 — CID 139322351

About (3S)-1-[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,7R)-4-hydroxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]oxycarbonylpyrrolidine-3-carboxylic acid

(3S)-1-[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,7R)-4-hydroxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]oxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 139322351) has the molecular formula C32H48N2O10 and a molecular weight of 620.74 g/mol. Its IUPAC name is (3S)-1-[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,7R)-4-hydroxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]oxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,7R)-4-hydroxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]oxycarbonylpyrrolidine-3-carboxylic acid
• PubChem CID: 139322351
• Molecular Formula: C32H48N2O10
• Molecular Weight: 620.74 g/mol
• Exact Mass: 620.33
• IUPAC Name: (3S)-1-[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,7R)-4-hydroxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]oxycarbonylpyrrolidine-3-carboxylic acid
• SMILES: CO[C@@]1(C)C[C@@]2(CO2)[C@H](O)C(/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(=O)N3CC[C@H](C(=O)O)C3)C[C@@H]2C)O1
• InChI: InChI=1S/C32H48N2O10/c1-19(8-11-26-28(36)32(18-41-32)17-31(5,40-6)44-26)7-10-25-20(2)15-24(22(4)43-25)33-27(35)12-9-21(3)42-30(39)34-14-13-23(16-34)29(37)38/h7-9,11-12,20-26,28,36H,10,13-18H2,1-6H3,(H,33,35)(H,37,38)/b11-8+,12-9-,19-7+/t20-,21-,22+,23-,24+,25-,26?,28+,31+,32+/m0/s1
• InChIKey: CUGNIDSKXYYNKK-BPBLIYKPSA-N
• XLogP: 2.95
• TPSA: 156.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.74
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,7R)-4-hydroxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]oxycarbonylpyrrolidine-3-carboxylic acid?

The IUPAC name of (3S)-1-[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,7R)-4-hydroxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]oxycarbonylpyrrolidine-3-carboxylic acid (CID 139322351) is (3S)-1-[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,7R)-4-hydroxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]oxycarbonylpyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,7R)-4-hydroxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]oxycarbonylpyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,7R)-4-hydroxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]oxycarbonylpyrrolidine-3-carboxylic acid is CO[C@@]1(C)C[C@@]2(CO2)[C@H](O)C(/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(=O)N3CC[C@H](C(=O)O)C3)C[C@@H]2C)O1.

What is the InChIKey of (3S)-1-[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,7R)-4-hydroxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]oxycarbonylpyrrolidine-3-carboxylic acid?

The InChIKey is CUGNIDSKXYYNKK-BPBLIYKPSA-N. The full InChI is InChI=1S/C32H48N2O10/c1-19(8-11-26-28(36)32(18-41-32)17-31(5,40-6)44-26)7-10-25-20(2)15-24(22(4)43-25)33-27(35)12-9-21(3)42-30(39)34-14-13-23(16-34)29(37)38/h7-9,11-12,20-26,28,36H,10,13-18H2,1-6H3,(H,33,35)(H,37,38)/b11-8+,12-9-,19-7+/t20-,21-,22+,23-,24+,25-,26?,28+,31+,32+/m0/s1.

What are the key properties of (3S)-1-[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,7R)-4-hydroxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]oxycarbonylpyrrolidine-3-carboxylic acid?

(3S)-1-[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,7R)-4-hydroxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]oxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 620.74 g/mol, XLogP of 2.95, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,7R)-4-hydroxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]oxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 139322351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).