(1Z,5R,7S,10S,11S,14S,15S,20S,23R,24S)-9-hydroxy-2,7,11,23-tetramethyl-4-oxa-9-azapentacyclo[12.11.0.05,10.015,24.018,23]pentacosa-1,18-dien-20-ol

C27H43NO3 — CID 126660466

About (1Z,5R,7S,10S,11S,14S,15S,20S,23R,24S)-9-hydroxy-2,7,11,23-tetramethyl-4-oxa-9-azapentacyclo[12.11.0.05,10.015,24.018,23]pentacosa-1,18-dien-20-ol

(1Z,5R,7S,10S,11S,14S,15S,20S,23R,24S)-9-hydroxy-2,7,11,23-tetramethyl-4-oxa-9-azapentacyclo[12.11.0.05,10.015,24.018,23]pentacosa-1,18-dien-20-ol (PubChem CID 126660466) has the molecular formula C27H43NO3 and a molecular weight of 429.65 g/mol. Its IUPAC name is (1Z,5R,7S,10S,11S,14S,15S,20S,23R,24S)-9-hydroxy-2,7,11,23-tetramethyl-4-oxa-9-azapentacyclo[12.11.0.05,10.015,24.018,23]pentacosa-1,18-dien-20-ol.

Molecular Properties

• Compound Name: (1Z,5R,7S,10S,11S,14S,15S,20S,23R,24S)-9-hydroxy-2,7,11,23-tetramethyl-4-oxa-9-azapentacyclo[12.11.0.05,10.015,24.018,23]pentacosa-1,18-dien-20-ol
• PubChem CID: 126660466
• Molecular Formula: C27H43NO3
• Molecular Weight: 429.65 g/mol
• Exact Mass: 429.32
• IUPAC Name: (1Z,5R,7S,10S,11S,14S,15S,20S,23R,24S)-9-hydroxy-2,7,11,23-tetramethyl-4-oxa-9-azapentacyclo[12.11.0.05,10.015,24.018,23]pentacosa-1,18-dien-20-ol
• SMILES: C/C1=C2\C[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@H](C)[C@H]2[C@@H](C[C@H](C)CN2O)OC1
• InChI: InChI=1S/C27H43NO3/c1-16-11-25-26(28(30)14-16)17(2)5-7-21-22-8-6-19-12-20(29)9-10-27(19,4)24(22)13-23(21)18(3)15-31-25/h12,16-17,20-22,24-26,29-30H,5-11,13-15H2,1-4H3/b23-18-/t16-,17-,20-,21-,22-,24-,25+,26-,27-/m0/s1
• InChIKey: OPOITYDUNJUJLK-KXDOCSFWSA-N
• XLogP: 5.35
• TPSA: 52.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.65
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1Z,5R,7S,10S,11S,14S,15S,20S,23R,24S)-9-hydroxy-2,7,11,23-tetramethyl-4-oxa-9-azapentacyclo[12.11.0.05,10.015,24.018,23]pentacosa-1,18-dien-20-ol?

The IUPAC name of (1Z,5R,7S,10S,11S,14S,15S,20S,23R,24S)-9-hydroxy-2,7,11,23-tetramethyl-4-oxa-9-azapentacyclo[12.11.0.05,10.015,24.018,23]pentacosa-1,18-dien-20-ol (CID 126660466) is (1Z,5R,7S,10S,11S,14S,15S,20S,23R,24S)-9-hydroxy-2,7,11,23-tetramethyl-4-oxa-9-azapentacyclo[12.11.0.05,10.015,24.018,23]pentacosa-1,18-dien-20-ol.

What is the SMILES notation for (1Z,5R,7S,10S,11S,14S,15S,20S,23R,24S)-9-hydroxy-2,7,11,23-tetramethyl-4-oxa-9-azapentacyclo[12.11.0.05,10.015,24.018,23]pentacosa-1,18-dien-20-ol?

The canonical SMILES for (1Z,5R,7S,10S,11S,14S,15S,20S,23R,24S)-9-hydroxy-2,7,11,23-tetramethyl-4-oxa-9-azapentacyclo[12.11.0.05,10.015,24.018,23]pentacosa-1,18-dien-20-ol is C/C1=C2\C[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@H](C)[C@H]2[C@@H](C[C@H](C)CN2O)OC1.

What is the InChIKey of (1Z,5R,7S,10S,11S,14S,15S,20S,23R,24S)-9-hydroxy-2,7,11,23-tetramethyl-4-oxa-9-azapentacyclo[12.11.0.05,10.015,24.018,23]pentacosa-1,18-dien-20-ol?

The InChIKey is OPOITYDUNJUJLK-KXDOCSFWSA-N. The full InChI is InChI=1S/C27H43NO3/c1-16-11-25-26(28(30)14-16)17(2)5-7-21-22-8-6-19-12-20(29)9-10-27(19,4)24(22)13-23(21)18(3)15-31-25/h12,16-17,20-22,24-26,29-30H,5-11,13-15H2,1-4H3/b23-18-/t16-,17-,20-,21-,22-,24-,25+,26-,27-/m0/s1.

What are the key properties of (1Z,5R,7S,10S,11S,14S,15S,20S,23R,24S)-9-hydroxy-2,7,11,23-tetramethyl-4-oxa-9-azapentacyclo[12.11.0.05,10.015,24.018,23]pentacosa-1,18-dien-20-ol?

(1Z,5R,7S,10S,11S,14S,15S,20S,23R,24S)-9-hydroxy-2,7,11,23-tetramethyl-4-oxa-9-azapentacyclo[12.11.0.05,10.015,24.018,23]pentacosa-1,18-dien-20-ol has a molecular weight of 429.65 g/mol, XLogP of 5.35, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,5R,7S,10S,11S,14S,15S,20S,23R,24S)-9-hydroxy-2,7,11,23-tetramethyl-4-oxa-9-azapentacyclo[12.11.0.05,10.015,24.018,23]pentacosa-1,18-dien-20-ol is sourced from PubChem (CID 126660466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).