(2S)-1-[2-[(2R,3R,5S,6R)-6-[(3R)-3,5-dimethylhex-5-enyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methyl (3R)-3-[(E,4S,5S,8S)-5-hydroxy-2,4,8-trimethyl-7-oxodec-1-enyl]cyclohexane-1-carboxylate

C44H73NO11 — CID 142984955

About (2S)-1-[2-[(2R,3R,5S,6R)-6-[(3R)-3,5-dimethylhex-5-enyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methyl (3R)-3-[(E,4S,5S,8S)-5-hydroxy-2,4,8-trimethyl-7-oxodec-1-enyl]cyclohexane-1-carboxylate

(2S)-1-[2-[(2R,3R,5S,6R)-6-[(3R)-3,5-dimethylhex-5-enyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methyl (3R)-3-[(E,4S,5S,8S)-5-hydroxy-2,4,8-trimethyl-7-oxodec-1-enyl]cyclohexane-1-carboxylate (PubChem CID 142984955) has the molecular formula C44H73NO11 and a molecular weight of 792.06 g/mol. Its IUPAC name is (2S)-1-[2-[(2R,3R,5S,6R)-6-[(3R)-3,5-dimethylhex-5-enyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methyl (3R)-3-[(E,4S,5S,8S)-5-hydroxy-2,4,8-trimethyl-7-oxodec-1-enyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: (2S)-1-[2-[(2R,3R,5S,6R)-6-[(3R)-3,5-dimethylhex-5-enyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methyl (3R)-3-[(E,4S,5S,8S)-5-hydroxy-2,4,8-trimethyl-7-oxodec-1-enyl]cyclohexane-1-carboxylate
• PubChem CID: 142984955
• Molecular Formula: C44H73NO11
• Molecular Weight: 792.06 g/mol
• Exact Mass: 791.52
• IUPAC Name: (2S)-1-[2-[(2R,3R,5S,6R)-6-[(3R)-3,5-dimethylhex-5-enyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methyl (3R)-3-[(E,4S,5S,8S)-5-hydroxy-2,4,8-trimethyl-7-oxodec-1-enyl]cyclohexane-1-carboxylate
• SMILES: C=C(C)C[C@H](C)CC[C@H]1O[C@@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O)[C@H](C)C[C@@H]1OC.CC[C@H](C)C(=O)C[C@H](O)[C@@H](C)C/C(C)=C/[C@@H]1CCCC(C(=O)OC)C1
• InChI: InChI=1S/C23H37NO7.C21H36O4/c1-14(2)12-15(3)9-10-18-19(30-5)13-16(4)23(29,31-18)20(25)21(26)24-11-7-6-8-17(24)22(27)28;1-6-15(3)19(22)13-20(23)16(4)10-14(2)11-17-8-7-9-18(12-17)21(24)25-5/h15-19,29H,1,6-13H2,2-5H3,(H,27,28);11,15-18,20,23H,6-10,12-13H2,1-5H3/b;14-11+/t15-,16-,17+,18-,19+,23-;15-,16-,17-,18?,20-/m10/s1
• InChIKey: OIBUQGRQDYQUOT-XBIUEHOISA-N
• XLogP: 6.84
• TPSA: 176.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.06
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2R,3R,5S,6R)-6-[(3R)-3,5-dimethylhex-5-enyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methyl (3R)-3-[(E,4S,5S,8S)-5-hydroxy-2,4,8-trimethyl-7-oxodec-1-enyl]cyclohexane-1-carboxylate?

The IUPAC name of (2S)-1-[2-[(2R,3R,5S,6R)-6-[(3R)-3,5-dimethylhex-5-enyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methyl (3R)-3-[(E,4S,5S,8S)-5-hydroxy-2,4,8-trimethyl-7-oxodec-1-enyl]cyclohexane-1-carboxylate (CID 142984955) is (2S)-1-[2-[(2R,3R,5S,6R)-6-[(3R)-3,5-dimethylhex-5-enyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methyl (3R)-3-[(E,4S,5S,8S)-5-hydroxy-2,4,8-trimethyl-7-oxodec-1-enyl]cyclohexane-1-carboxylate.

What is the SMILES notation for (2S)-1-[2-[(2R,3R,5S,6R)-6-[(3R)-3,5-dimethylhex-5-enyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methyl (3R)-3-[(E,4S,5S,8S)-5-hydroxy-2,4,8-trimethyl-7-oxodec-1-enyl]cyclohexane-1-carboxylate?

The canonical SMILES for (2S)-1-[2-[(2R,3R,5S,6R)-6-[(3R)-3,5-dimethylhex-5-enyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methyl (3R)-3-[(E,4S,5S,8S)-5-hydroxy-2,4,8-trimethyl-7-oxodec-1-enyl]cyclohexane-1-carboxylate is C=C(C)C[C@H](C)CC[C@H]1O[C@@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O)[C@H](C)C[C@@H]1OC.CC[C@H](C)C(=O)C[C@H](O)[C@@H](C)C/C(C)=C/[C@@H]1CCCC(C(=O)OC)C1.

What is the InChIKey of (2S)-1-[2-[(2R,3R,5S,6R)-6-[(3R)-3,5-dimethylhex-5-enyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methyl (3R)-3-[(E,4S,5S,8S)-5-hydroxy-2,4,8-trimethyl-7-oxodec-1-enyl]cyclohexane-1-carboxylate?

The InChIKey is OIBUQGRQDYQUOT-XBIUEHOISA-N. The full InChI is InChI=1S/C23H37NO7.C21H36O4/c1-14(2)12-15(3)9-10-18-19(30-5)13-16(4)23(29,31-18)20(25)21(26)24-11-7-6-8-17(24)22(27)28;1-6-15(3)19(22)13-20(23)16(4)10-14(2)11-17-8-7-9-18(12-17)21(24)25-5/h15-19,29H,1,6-13H2,2-5H3,(H,27,28);11,15-18,20,23H,6-10,12-13H2,1-5H3/b;14-11+/t15-,16-,17+,18-,19+,23-;15-,16-,17-,18?,20-/m10/s1.

What are the key properties of (2S)-1-[2-[(2R,3R,5S,6R)-6-[(3R)-3,5-dimethylhex-5-enyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methyl (3R)-3-[(E,4S,5S,8S)-5-hydroxy-2,4,8-trimethyl-7-oxodec-1-enyl]cyclohexane-1-carboxylate?

(2S)-1-[2-[(2R,3R,5S,6R)-6-[(3R)-3,5-dimethylhex-5-enyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methyl (3R)-3-[(E,4S,5S,8S)-5-hydroxy-2,4,8-trimethyl-7-oxodec-1-enyl]cyclohexane-1-carboxylate has a molecular weight of 792.06 g/mol, XLogP of 6.84, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[(2R,3R,5S,6R)-6-[(3R)-3,5-dimethylhex-5-enyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methyl (3R)-3-[(E,4S,5S,8S)-5-hydroxy-2,4,8-trimethyl-7-oxodec-1-enyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 142984955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).