(2S)-1-[(10E,12E,14E,16S,22E,24R)-3,3-dihydroxy-20-methoxy-29-[3-methoxy-4-(tetrazol-1-yl)cyclohexyl]-4,10,16,18,22,24-hexamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid

C50H79N5O10 — CID 142869655

About (2S)-1-[(10E,12E,14E,16S,22E,24R)-3,3-dihydroxy-20-methoxy-29-[3-methoxy-4-(tetrazol-1-yl)cyclohexyl]-4,10,16,18,22,24-hexamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid

(2S)-1-[(10E,12E,14E,16S,22E,24R)-3,3-dihydroxy-20-methoxy-29-[3-methoxy-4-(tetrazol-1-yl)cyclohexyl]-4,10,16,18,22,24-hexamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid (PubChem CID 142869655) has the molecular formula C50H79N5O10 and a molecular weight of 910.21 g/mol. Its IUPAC name is (2S)-1-[(10E,12E,14E,16S,22E,24R)-3,3-dihydroxy-20-methoxy-29-[3-methoxy-4-(tetrazol-1-yl)cyclohexyl]-4,10,16,18,22,24-hexamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(10E,12E,14E,16S,22E,24R)-3,3-dihydroxy-20-methoxy-29-[3-methoxy-4-(tetrazol-1-yl)cyclohexyl]-4,10,16,18,22,24-hexamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid
• PubChem CID: 142869655
• Molecular Formula: C50H79N5O10
• Molecular Weight: 910.21 g/mol
• Exact Mass: 909.58
• IUPAC Name: (2S)-1-[(10E,12E,14E,16S,22E,24R)-3,3-dihydroxy-20-methoxy-29-[3-methoxy-4-(tetrazol-1-yl)cyclohexyl]-4,10,16,18,22,24-hexamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid
• SMILES: COC(C/C(C)=C/[C@@H](C)C(=O)CCCCC1CCC(n2cnnn2)C(OC)C1)C(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\C)CCCCCC(C)C(O)(O)C(=O)C(=O)N1CCCC[C@H]1C(=O)O
• InChI: InChI=1S/C50H79N5O10/c1-34(20-12-10-14-22-39(6)50(62,63)47(58)48(59)54-28-18-17-24-42(54)49(60)61)19-11-9-13-21-35(2)29-38(5)46(57)45(65-8)31-36(3)30-37(4)43(56)25-16-15-23-40-26-27-41(44(32-40)64-7)55-33-51-52-53-55/h9,11,13,19,21,30,33,35,37-42,44-45,62-63H,10,12,14-18,20,22-29,31-32H2,1-8H3,(H,60,61)/b11-9+,21-13+,34-19+,36-30+/t35-,37-,38?,39?,40?,41?,42+,44?,45?/m1/s1
• InChIKey: PAGIVFOZDWEGOO-QBXXMTGHSA-N
• XLogP: 7.74
• TPSA: 211.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.21
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[(10E,12E,14E,16S,22E,24R)-3,3-dihydroxy-20-methoxy-29-[3-methoxy-4-(tetrazol-1-yl)cyclohexyl]-4,10,16,18,22,24-hexamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(10E,12E,14E,16S,22E,24R)-3,3-dihydroxy-20-methoxy-29-[3-methoxy-4-(tetrazol-1-yl)cyclohexyl]-4,10,16,18,22,24-hexamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid (CID 142869655) is (2S)-1-[(10E,12E,14E,16S,22E,24R)-3,3-dihydroxy-20-methoxy-29-[3-methoxy-4-(tetrazol-1-yl)cyclohexyl]-4,10,16,18,22,24-hexamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(10E,12E,14E,16S,22E,24R)-3,3-dihydroxy-20-methoxy-29-[3-methoxy-4-(tetrazol-1-yl)cyclohexyl]-4,10,16,18,22,24-hexamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(10E,12E,14E,16S,22E,24R)-3,3-dihydroxy-20-methoxy-29-[3-methoxy-4-(tetrazol-1-yl)cyclohexyl]-4,10,16,18,22,24-hexamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid is COC(C/C(C)=C/[C@@H](C)C(=O)CCCCC1CCC(n2cnnn2)C(OC)C1)C(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\C)CCCCCC(C)C(O)(O)C(=O)C(=O)N1CCCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(10E,12E,14E,16S,22E,24R)-3,3-dihydroxy-20-methoxy-29-[3-methoxy-4-(tetrazol-1-yl)cyclohexyl]-4,10,16,18,22,24-hexamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid?

The InChIKey is PAGIVFOZDWEGOO-QBXXMTGHSA-N. The full InChI is InChI=1S/C50H79N5O10/c1-34(20-12-10-14-22-39(6)50(62,63)47(58)48(59)54-28-18-17-24-42(54)49(60)61)19-11-9-13-21-35(2)29-38(5)46(57)45(65-8)31-36(3)30-37(4)43(56)25-16-15-23-40-26-27-41(44(32-40)64-7)55-33-51-52-53-55/h9,11,13,19,21,30,33,35,37-42,44-45,62-63H,10,12,14-18,20,22-29,31-32H2,1-8H3,(H,60,61)/b11-9+,21-13+,34-19+,36-30+/t35-,37-,38?,39?,40?,41?,42+,44?,45?/m1/s1.

What are the key properties of (2S)-1-[(10E,12E,14E,16S,22E,24R)-3,3-dihydroxy-20-methoxy-29-[3-methoxy-4-(tetrazol-1-yl)cyclohexyl]-4,10,16,18,22,24-hexamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid?

(2S)-1-[(10E,12E,14E,16S,22E,24R)-3,3-dihydroxy-20-methoxy-29-[3-methoxy-4-(tetrazol-1-yl)cyclohexyl]-4,10,16,18,22,24-hexamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid has a molecular weight of 910.21 g/mol, XLogP of 7.74, 29 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(10E,12E,14E,16S,22E,24R)-3,3-dihydroxy-20-methoxy-29-[3-methoxy-4-(tetrazol-1-yl)cyclohexyl]-4,10,16,18,22,24-hexamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 142869655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).