(2S)-1-[2-[(2R,3R,6S)-6-[(2S,3E,5E,7E,9S,11R,13R,15E,17R,21S)-2,13-dimethoxy-22-[(3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid

C51H81NO11 — CID 138502447

About (2S)-1-[2-[(2R,3R,6S)-6-[(2S,3E,5E,7E,9S,11R,13R,15E,17R,21S)-2,13-dimethoxy-22-[(3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid

(2S)-1-[2-[(2R,3R,6S)-6-[(2S,3E,5E,7E,9S,11R,13R,15E,17R,21S)-2,13-dimethoxy-22-[(3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid (PubChem CID 138502447) has the molecular formula C51H81NO11 and a molecular weight of 884.20 g/mol. Its IUPAC name is (2S)-1-[2-[(2R,3R,6S)-6-[(2S,3E,5E,7E,9S,11R,13R,15E,17R,21S)-2,13-dimethoxy-22-[(3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[2-[(2R,3R,6S)-6-[(2S,3E,5E,7E,9S,11R,13R,15E,17R,21S)-2,13-dimethoxy-22-[(3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid
• PubChem CID: 138502447
• Molecular Formula: C51H81NO11
• Molecular Weight: 884.20 g/mol
• Exact Mass: 883.58
• IUPAC Name: (2S)-1-[2-[(2R,3R,6S)-6-[(2S,3E,5E,7E,9S,11R,13R,15E,17R,21S)-2,13-dimethoxy-22-[(3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid
• SMILES: CO[C@H]1CCCC(C[C@@H](C)CCC(=O)[C@H](C)/C=C(\C)C[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](C[C@@H]2CC[C@@H](C)[C@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O)O2)OC)C1
• InChI: InChI=1S/C51H81NO11/c1-33(27-38(6)47(54)46(62-10)30-35(3)28-37(5)44(53)25-22-34(2)29-40-19-16-20-41(31-40)60-8)17-12-11-13-18-36(4)45(61-9)32-42-24-23-39(7)51(59,63-42)48(55)49(56)52-26-15-14-21-43(52)50(57)58/h11-13,17-18,28,33-34,37-43,45-46,59H,14-16,19-27,29-32H2,1-10H3,(H,57,58)/b13-11+,17-12+,35-28+,36-18+/t33-,34+,37-,38-,39-,40?,41+,42+,43+,45+,46-,51-/m1/s1
• InChIKey: JTFNPIYCXYJERO-JUJDQKTCSA-N
• XLogP: 8.79
• TPSA: 165.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.20
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2R,3R,6S)-6-[(2S,3E,5E,7E,9S,11R,13R,15E,17R,21S)-2,13-dimethoxy-22-[(3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[2-[(2R,3R,6S)-6-[(2S,3E,5E,7E,9S,11R,13R,15E,17R,21S)-2,13-dimethoxy-22-[(3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid (CID 138502447) is (2S)-1-[2-[(2R,3R,6S)-6-[(2S,3E,5E,7E,9S,11R,13R,15E,17R,21S)-2,13-dimethoxy-22-[(3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[2-[(2R,3R,6S)-6-[(2S,3E,5E,7E,9S,11R,13R,15E,17R,21S)-2,13-dimethoxy-22-[(3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[2-[(2R,3R,6S)-6-[(2S,3E,5E,7E,9S,11R,13R,15E,17R,21S)-2,13-dimethoxy-22-[(3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid is CO[C@H]1CCCC(C[C@@H](C)CCC(=O)[C@H](C)/C=C(\C)C[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](C[C@@H]2CC[C@@H](C)[C@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O)O2)OC)C1.

What is the InChIKey of (2S)-1-[2-[(2R,3R,6S)-6-[(2S,3E,5E,7E,9S,11R,13R,15E,17R,21S)-2,13-dimethoxy-22-[(3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid?

The InChIKey is JTFNPIYCXYJERO-JUJDQKTCSA-N. The full InChI is InChI=1S/C51H81NO11/c1-33(27-38(6)47(54)46(62-10)30-35(3)28-37(5)44(53)25-22-34(2)29-40-19-16-20-41(31-40)60-8)17-12-11-13-18-36(4)45(61-9)32-42-24-23-39(7)51(59,63-42)48(55)49(56)52-26-15-14-21-43(52)50(57)58/h11-13,17-18,28,33-34,37-43,45-46,59H,14-16,19-27,29-32H2,1-10H3,(H,57,58)/b13-11+,17-12+,35-28+,36-18+/t33-,34+,37-,38-,39-,40?,41+,42+,43+,45+,46-,51-/m1/s1.

What are the key properties of (2S)-1-[2-[(2R,3R,6S)-6-[(2S,3E,5E,7E,9S,11R,13R,15E,17R,21S)-2,13-dimethoxy-22-[(3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid?

(2S)-1-[2-[(2R,3R,6S)-6-[(2S,3E,5E,7E,9S,11R,13R,15E,17R,21S)-2,13-dimethoxy-22-[(3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid has a molecular weight of 884.20 g/mol, XLogP of 8.79, 25 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[(2R,3R,6S)-6-[(2S,3E,5E,7E,9S,11R,13R,15E,17R,21S)-2,13-dimethoxy-22-[(3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 138502447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).