(2E,4E)-5-[(10R,17S,18S,21S,22S,23R,26S)-21-hydroxy-7,7,9,9,17,18,22-heptamethyl-8-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2(14),3,5,12-pentaen-22-yl]-2-methylpenta-2,4-dienoic acid

C38H49NO4 — CID 101353017

About (2E,4E)-5-[(10R,17S,18S,21S,22S,23R,26S)-21-hydroxy-7,7,9,9,17,18,22-heptamethyl-8-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2(14),3,5,12-pentaen-22-yl]-2-methylpenta-2,4-dienoic acid

(2E,4E)-5-[(10R,17S,18S,21S,22S,23R,26S)-21-hydroxy-7,7,9,9,17,18,22-heptamethyl-8-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2(14),3,5,12-pentaen-22-yl]-2-methylpenta-2,4-dienoic acid (PubChem CID 101353017) has the molecular formula C38H49NO4 and a molecular weight of 583.81 g/mol. Its IUPAC name is (2E,4E)-5-[(10R,17S,18S,21S,22S,23R,26S)-21-hydroxy-7,7,9,9,17,18,22-heptamethyl-8-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2(14),3,5,12-pentaen-22-yl]-2-methylpenta-2,4-dienoic acid.

Molecular Properties

• Compound Name: (2E,4E)-5-[(10R,17S,18S,21S,22S,23R,26S)-21-hydroxy-7,7,9,9,17,18,22-heptamethyl-8-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2(14),3,5,12-pentaen-22-yl]-2-methylpenta-2,4-dienoic acid
• PubChem CID: 101353017
• Molecular Formula: C38H49NO4
• Molecular Weight: 583.81 g/mol
• Exact Mass: 583.37
• IUPAC Name: (2E,4E)-5-[(10R,17S,18S,21S,22S,23R,26S)-21-hydroxy-7,7,9,9,17,18,22-heptamethyl-8-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2(14),3,5,12-pentaen-22-yl]-2-methylpenta-2,4-dienoic acid
• SMILES: C/C(=C\C=C\[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1Cc3c([nH]c4cc5c(cc34)C3=CC(C)(C)OC(C)(C)[C@@H]3C5)[C@@]12C)C(=O)O
• InChI: InChI=1S/C38H49NO4/c1-21(33(41)42)10-9-14-36(6)30-12-11-23-18-26-25-19-24-22(16-28-27(24)20-34(2,3)43-35(28,4)5)17-29(25)39-32(26)38(23,8)37(30,7)15-13-31(36)40/h9-10,14,17,19-20,23,28,30-31,39-40H,11-13,15-16,18H2,1-8H3,(H,41,42)/b14-9+,21-10+/t23-,28+,30-,31-,36-,37-,38+/m0/s1
• InChIKey: CQCRWLOGUOKQCD-SMMHEVBGSA-N
• XLogP: 7.91
• TPSA: 82.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.81
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(10R,17S,18S,21S,22S,23R,26S)-21-hydroxy-7,7,9,9,17,18,22-heptamethyl-8-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2(14),3,5,12-pentaen-22-yl]-2-methylpenta-2,4-dienoic acid?

The IUPAC name of (2E,4E)-5-[(10R,17S,18S,21S,22S,23R,26S)-21-hydroxy-7,7,9,9,17,18,22-heptamethyl-8-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2(14),3,5,12-pentaen-22-yl]-2-methylpenta-2,4-dienoic acid (CID 101353017) is (2E,4E)-5-[(10R,17S,18S,21S,22S,23R,26S)-21-hydroxy-7,7,9,9,17,18,22-heptamethyl-8-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2(14),3,5,12-pentaen-22-yl]-2-methylpenta-2,4-dienoic acid.

What is the SMILES notation for (2E,4E)-5-[(10R,17S,18S,21S,22S,23R,26S)-21-hydroxy-7,7,9,9,17,18,22-heptamethyl-8-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2(14),3,5,12-pentaen-22-yl]-2-methylpenta-2,4-dienoic acid?

The canonical SMILES for (2E,4E)-5-[(10R,17S,18S,21S,22S,23R,26S)-21-hydroxy-7,7,9,9,17,18,22-heptamethyl-8-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2(14),3,5,12-pentaen-22-yl]-2-methylpenta-2,4-dienoic acid is C/C(=C\C=C\[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1Cc3c([nH]c4cc5c(cc34)C3=CC(C)(C)OC(C)(C)[C@@H]3C5)[C@@]12C)C(=O)O.

What is the InChIKey of (2E,4E)-5-[(10R,17S,18S,21S,22S,23R,26S)-21-hydroxy-7,7,9,9,17,18,22-heptamethyl-8-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2(14),3,5,12-pentaen-22-yl]-2-methylpenta-2,4-dienoic acid?

The InChIKey is CQCRWLOGUOKQCD-SMMHEVBGSA-N. The full InChI is InChI=1S/C38H49NO4/c1-21(33(41)42)10-9-14-36(6)30-12-11-23-18-26-25-19-24-22(16-28-27(24)20-34(2,3)43-35(28,4)5)17-29(25)39-32(26)38(23,8)37(30,7)15-13-31(36)40/h9-10,14,17,19-20,23,28,30-31,39-40H,11-13,15-16,18H2,1-8H3,(H,41,42)/b14-9+,21-10+/t23-,28+,30-,31-,36-,37-,38+/m0/s1.

What are the key properties of (2E,4E)-5-[(10R,17S,18S,21S,22S,23R,26S)-21-hydroxy-7,7,9,9,17,18,22-heptamethyl-8-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2(14),3,5,12-pentaen-22-yl]-2-methylpenta-2,4-dienoic acid?

(2E,4E)-5-[(10R,17S,18S,21S,22S,23R,26S)-21-hydroxy-7,7,9,9,17,18,22-heptamethyl-8-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2(14),3,5,12-pentaen-22-yl]-2-methylpenta-2,4-dienoic acid has a molecular weight of 583.81 g/mol, XLogP of 7.91, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-5-[(10R,17S,18S,21S,22S,23R,26S)-21-hydroxy-7,7,9,9,17,18,22-heptamethyl-8-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2(14),3,5,12-pentaen-22-yl]-2-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 101353017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).