(1R,2E,4Z,6Z,11R,12Z,14E,16Z,18Z,20E,25S,26S)-25,26-dihydroxy-1,11-dimethyl-27-oxa-9-azabicyclo[22.2.1]heptacosa-2,4,6,12,14,16,18,20,23-nonaene-8,22-dione

C27H31NO5 — CID 169491738

IUPAC(1R,2E,4Z,6Z,11R,12Z,14E,16Z,18Z,20E,25S,26S)-25,26-dihydroxy-1,11-dimethyl-27-oxa-9-azabicyclo[22.2.1]heptacosa-2,4,6,12,14,16,18,20,23-nonaene-8,22-dione
SMILESC[C@@H]1/C=C\C=C\C=C/C=C\C=C\C(=O)C=C2O[C@](C)(/C=C/C=C\C=C/C(=O)NC1)[C@@H](O)[C@@H]2O
InChIInChI=1S/C27H31NO5/c1-21-15-11-7-5-3-4-6-8-12-16-22(29)19-23-25(31)26(32)27(2,33-23)18-14-10-9-13-17-24(30)28-20-21/h3-19,21,25-26,31-32H,20H2,1-2H3,(H,28,30)/b4-3-,7-5+,8-6-,10-9-,15-11-,16-12+,17-13-,18-14+,23-19?/t21-,25-,26+,27-/m1/s1
InChIKeyWMJODBDPGQNYNL-OBSDRQQESA-N
MW449.55 g/mol
LogP3.17
Rot. Bonds

About (1R,2E,4Z,6Z,11R,12Z,14E,16Z,18Z,20E,25S,26S)-25,26-dihydroxy-1,11-dimethyl-27-oxa-9-azabicyclo[22.2.1]heptacosa-2,4,6,12,14,16,18,20,23-nonaene-8,22-dione

(1R,2E,4Z,6Z,11R,12Z,14E,16Z,18Z,20E,25S,26S)-25,26-dihydroxy-1,11-dimethyl-27-oxa-9-azabicyclo[22.2.1]heptacosa-2,4,6,12,14,16,18,20,23-nonaene-8,22-dione (PubChem CID 169491738) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is (1R,2E,4Z,6Z,11R,12Z,14E,16Z,18Z,20E,25S,26S)-25,26-dihydroxy-1,11-dimethyl-27-oxa-9-azabicyclo[22.2.1]heptacosa-2,4,6,12,14,16,18,20,23-nonaene-8,22-dione.

Molecular Properties

Compound Name(1R,2E,4Z,6Z,11R,12Z,14E,16Z,18Z,20E,25S,26S)-25,26-dihydroxy-1,11-dimethyl-27-oxa-9-azabicyclo[22.2.1]heptacosa-2,4,6,12,14,16,18,20,23-nonaene-8,22-dione
PubChem CID169491738
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name(1R,2E,4Z,6Z,11R,12Z,14E,16Z,18Z,20E,25S,26S)-25,26-dihydroxy-1,11-dimethyl-27-oxa-9-azabicyclo[22.2.1]heptacosa-2,4,6,12,14,16,18,20,23-nonaene-8,22-dione
SMILESC[C@@H]1/C=C\C=C\C=C/C=C\C=C\C(=O)C=C2O[C@](C)(/C=C/C=C\C=C/C(=O)NC1)[C@@H](O)[C@@H]2O
InChIInChI=1S/C27H31NO5/c1-21-15-11-7-5-3-4-6-8-12-16-22(29)19-23-25(31)26(32)27(2,33-23)18-14-10-9-13-17-24(30)28-20-21/h3-19,21,25-26,31-32H,20H2,1-2H3,(H,28,30)/b4-3-,7-5+,8-6-,10-9-,15-11-,16-12+,17-13-,18-14+,23-19?/t21-,25-,26+,27-/m1/s1
InChIKeyWMJODBDPGQNYNL-OBSDRQQESA-N
XLogP3.17
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,2E,4Z,6Z,11R,12Z,14E,16Z,18Z,20E,25S,26S)-25,26-dihydroxy-1,11-dimethyl-27-oxa-9-azabicyclo[22.2.1]heptacosa-2,4,6,12,14,16,18,20,23-nonaene-8,22-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2E,4Z,6Z,11R,12Z,14E,16Z,18Z,20E,25S,26S)-25,26-dihydroxy-1,11-dimethyl-27-oxa-9-azabicyclo[22.2.1]heptacosa-2,4,6,12,14,16,18,20,23-nonaene-8,22-dione?
The IUPAC name of (1R,2E,4Z,6Z,11R,12Z,14E,16Z,18Z,20E,25S,26S)-25,26-dihydroxy-1,11-dimethyl-27-oxa-9-azabicyclo[22.2.1]heptacosa-2,4,6,12,14,16,18,20,23-nonaene-8,22-dione (CID 169491738) is (1R,2E,4Z,6Z,11R,12Z,14E,16Z,18Z,20E,25S,26S)-25,26-dihydroxy-1,11-dimethyl-27-oxa-9-azabicyclo[22.2.1]heptacosa-2,4,6,12,14,16,18,20,23-nonaene-8,22-dione.
What is the SMILES notation for (1R,2E,4Z,6Z,11R,12Z,14E,16Z,18Z,20E,25S,26S)-25,26-dihydroxy-1,11-dimethyl-27-oxa-9-azabicyclo[22.2.1]heptacosa-2,4,6,12,14,16,18,20,23-nonaene-8,22-dione?
The canonical SMILES for (1R,2E,4Z,6Z,11R,12Z,14E,16Z,18Z,20E,25S,26S)-25,26-dihydroxy-1,11-dimethyl-27-oxa-9-azabicyclo[22.2.1]heptacosa-2,4,6,12,14,16,18,20,23-nonaene-8,22-dione is C[C@@H]1/C=C\C=C\C=C/C=C\C=C\C(=O)C=C2O[C@](C)(/C=C/C=C\C=C/C(=O)NC1)[C@@H](O)[C@@H]2O.
What is the InChIKey of (1R,2E,4Z,6Z,11R,12Z,14E,16Z,18Z,20E,25S,26S)-25,26-dihydroxy-1,11-dimethyl-27-oxa-9-azabicyclo[22.2.1]heptacosa-2,4,6,12,14,16,18,20,23-nonaene-8,22-dione?
The InChIKey is WMJODBDPGQNYNL-OBSDRQQESA-N. The full InChI is InChI=1S/C27H31NO5/c1-21-15-11-7-5-3-4-6-8-12-16-22(29)19-23-25(31)26(32)27(2,33-23)18-14-10-9-13-17-24(30)28-20-21/h3-19,21,25-26,31-32H,20H2,1-2H3,(H,28,30)/b4-3-,7-5+,8-6-,10-9-,15-11-,16-12+,17-13-,18-14+,23-19?/t21-,25-,26+,27-/m1/s1.
What are the key properties of (1R,2E,4Z,6Z,11R,12Z,14E,16Z,18Z,20E,25S,26S)-25,26-dihydroxy-1,11-dimethyl-27-oxa-9-azabicyclo[22.2.1]heptacosa-2,4,6,12,14,16,18,20,23-nonaene-8,22-dione?
(1R,2E,4Z,6Z,11R,12Z,14E,16Z,18Z,20E,25S,26S)-25,26-dihydroxy-1,11-dimethyl-27-oxa-9-azabicyclo[22.2.1]heptacosa-2,4,6,12,14,16,18,20,23-nonaene-8,22-dione has a molecular weight of 449.55 g/mol, XLogP of 3.17, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,4Z,6Z,11R,12Z,14E,16Z,18Z,20E,25S,26S)-25,26-dihydroxy-1,11-dimethyl-27-oxa-9-azabicyclo[22.2.1]heptacosa-2,4,6,12,14,16,18,20,23-nonaene-8,22-dione is sourced from PubChem (CID 169491738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).