methanol;1-[(10E,12E,14E,16S,20R,22E,24R,28S)-3,3,21-trihydroxy-29-(4-hydroxy-3-methoxycyclohexyl)-20-methoxy-4,10,16,18,22,24,28-heptamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid

C51H85NO13 — CID 142271165

About methanol;1-[(10E,12E,14E,16S,20R,22E,24R,28S)-3,3,21-trihydroxy-29-(4-hydroxy-3-methoxycyclohexyl)-20-methoxy-4,10,16,18,22,24,28-heptamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid

methanol;1-[(10E,12E,14E,16S,20R,22E,24R,28S)-3,3,21-trihydroxy-29-(4-hydroxy-3-methoxycyclohexyl)-20-methoxy-4,10,16,18,22,24,28-heptamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid (PubChem CID 142271165) has the molecular formula C51H85NO13 and a molecular weight of 920.23 g/mol. Its IUPAC name is methanol;1-[(10E,12E,14E,16S,20R,22E,24R,28S)-3,3,21-trihydroxy-29-(4-hydroxy-3-methoxycyclohexyl)-20-methoxy-4,10,16,18,22,24,28-heptamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: methanol;1-[(10E,12E,14E,16S,20R,22E,24R,28S)-3,3,21-trihydroxy-29-(4-hydroxy-3-methoxycyclohexyl)-20-methoxy-4,10,16,18,22,24,28-heptamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid
• PubChem CID: 142271165
• Molecular Formula: C51H85NO13
• Molecular Weight: 920.23 g/mol
• Exact Mass: 919.60
• IUPAC Name: methanol;1-[(10E,12E,14E,16S,20R,22E,24R,28S)-3,3,21-trihydroxy-29-(4-hydroxy-3-methoxycyclohexyl)-20-methoxy-4,10,16,18,22,24,28-heptamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid
• SMILES: CO.COC1CC(C[C@@H](C)CCC(=O)[C@H](C)/C=C(\C)C(O)[C@@H](OC)C(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\C)CCCCCC(C)C(O)(O)C(=O)C(=O)N2CCCCC2C(=O)O)CCC1O
• InChI: InChI=1S/C50H81NO12.CH4O/c1-32(19-13-11-15-21-38(7)50(60,61)47(56)48(57)51-27-17-16-22-40(51)49(58)59)18-12-10-14-20-33(2)28-36(5)44(54)46(63-9)45(55)37(6)30-35(4)41(52)25-23-34(3)29-39-24-26-42(53)43(31-39)62-8;1-2/h10,12,14,18,20,30,33-36,38-40,42-43,45-46,53,55,60-61H,11,13,15-17,19,21-29,31H2,1-9H3,(H,58,59);2H,1H3/b12-10+,20-14+,32-18+,37-30+;/t33-,34+,35-,36?,38?,39?,40?,42?,43?,45?,46+;/m1./s1
• InChIKey: BGTMDIGVDYSAKS-CZDJZEELSA-N
• XLogP: 6.70
• TPSA: 228.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	920.23
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 methanol;1-[(10E,12E,14E,16S,20R,22E,24R,28S)-3,3,21-trihydroxy-29-(4-hydroxy-3-methoxycyclohexyl)-20-methoxy-4,10,16,18,22,24,28-heptamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid?

The IUPAC name of methanol;1-[(10E,12E,14E,16S,20R,22E,24R,28S)-3,3,21-trihydroxy-29-(4-hydroxy-3-methoxycyclohexyl)-20-methoxy-4,10,16,18,22,24,28-heptamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid (CID 142271165) is methanol;1-[(10E,12E,14E,16S,20R,22E,24R,28S)-3,3,21-trihydroxy-29-(4-hydroxy-3-methoxycyclohexyl)-20-methoxy-4,10,16,18,22,24,28-heptamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid.

What is the SMILES notation for methanol;1-[(10E,12E,14E,16S,20R,22E,24R,28S)-3,3,21-trihydroxy-29-(4-hydroxy-3-methoxycyclohexyl)-20-methoxy-4,10,16,18,22,24,28-heptamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid?

The canonical SMILES for methanol;1-[(10E,12E,14E,16S,20R,22E,24R,28S)-3,3,21-trihydroxy-29-(4-hydroxy-3-methoxycyclohexyl)-20-methoxy-4,10,16,18,22,24,28-heptamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid is CO.COC1CC(C[C@@H](C)CCC(=O)[C@H](C)/C=C(\C)C(O)[C@@H](OC)C(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\C)CCCCCC(C)C(O)(O)C(=O)C(=O)N2CCCCC2C(=O)O)CCC1O.

What is the InChIKey of methanol;1-[(10E,12E,14E,16S,20R,22E,24R,28S)-3,3,21-trihydroxy-29-(4-hydroxy-3-methoxycyclohexyl)-20-methoxy-4,10,16,18,22,24,28-heptamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid?

The InChIKey is BGTMDIGVDYSAKS-CZDJZEELSA-N. The full InChI is InChI=1S/C50H81NO12.CH4O/c1-32(19-13-11-15-21-38(7)50(60,61)47(56)48(57)51-27-17-16-22-40(51)49(58)59)18-12-10-14-20-33(2)28-36(5)44(54)46(63-9)45(55)37(6)30-35(4)41(52)25-23-34(3)29-39-24-26-42(53)43(31-39)62-8;1-2/h10,12,14,18,20,30,33-36,38-40,42-43,45-46,53,55,60-61H,11,13,15-17,19,21-29,31H2,1-9H3,(H,58,59);2H,1H3/b12-10+,20-14+,32-18+,37-30+;/t33-,34+,35-,36?,38?,39?,40?,42?,43?,45?,46+;/m1./s1.

What are the key properties of methanol;1-[(10E,12E,14E,16S,20R,22E,24R,28S)-3,3,21-trihydroxy-29-(4-hydroxy-3-methoxycyclohexyl)-20-methoxy-4,10,16,18,22,24,28-heptamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid?

methanol;1-[(10E,12E,14E,16S,20R,22E,24R,28S)-3,3,21-trihydroxy-29-(4-hydroxy-3-methoxycyclohexyl)-20-methoxy-4,10,16,18,22,24,28-heptamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid has a molecular weight of 920.23 g/mol, XLogP of 6.70, 28 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methanol;1-[(10E,12E,14E,16S,20R,22E,24R,28S)-3,3,21-trihydroxy-29-(4-hydroxy-3-methoxycyclohexyl)-20-methoxy-4,10,16,18,22,24,28-heptamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 142271165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).