(11R,17R,18R)-17-(4-hydroxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-triene-19,24-dione

C28H36N4O4 — CID 12877769

IUPAC(11R,17R,18R)-17-(4-hydroxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-triene-19,24-dione
SMILESO=C1C[C@H]2NCCCNCCCCN(CCCN1)C(=O)[C@@H]1c3cc2ccc3O[C@H]1c1ccc(O)cc1
InChIInChI=1S/C28H36N4O4/c33-21-8-5-19(6-9-21)27-26-22-17-20(7-10-24(22)36-27)23-18-25(34)31-14-4-16-32(28(26)35)15-2-1-11-29-12-3-13-30-23/h5-10,17,23,26-27,29-30,33H,1-4,11-16,18H2,(H,31,34)/t23-,26-,27+/m1/s1
InChIKeyASCIWXOCZAWSON-MVNQZMKCSA-N
MW492.62 g/mol
LogP2.75
Rot. Bonds1

About (11R,17R,18R)-17-(4-hydroxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-triene-19,24-dione

(11R,17R,18R)-17-(4-hydroxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-triene-19,24-dione (PubChem CID 12877769) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is (11R,17R,18R)-17-(4-hydroxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-triene-19,24-dione.

Molecular Properties

Compound Name(11R,17R,18R)-17-(4-hydroxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-triene-19,24-dione
PubChem CID12877769
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name(11R,17R,18R)-17-(4-hydroxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-triene-19,24-dione
SMILESO=C1C[C@H]2NCCCNCCCCN(CCCN1)C(=O)[C@@H]1c3cc2ccc3O[C@H]1c1ccc(O)cc1
InChIInChI=1S/C28H36N4O4/c33-21-8-5-19(6-9-21)27-26-22-17-20(7-10-24(22)36-27)23-18-25(34)31-14-4-16-32(28(26)35)15-2-1-11-29-12-3-13-30-23/h5-10,17,23,26-27,29-30,33H,1-4,11-16,18H2,(H,31,34)/t23-,26-,27+/m1/s1
InChIKeyASCIWXOCZAWSON-MVNQZMKCSA-N
XLogP2.75
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (11R,17R,18R)-17-(4-hydroxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-triene-19,24-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (11R,17R,18R)-17-(4-hydroxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-triene-19,24-dione?
The IUPAC name of (11R,17R,18R)-17-(4-hydroxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-triene-19,24-dione (CID 12877769) is (11R,17R,18R)-17-(4-hydroxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-triene-19,24-dione.
What is the SMILES notation for (11R,17R,18R)-17-(4-hydroxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-triene-19,24-dione?
The canonical SMILES for (11R,17R,18R)-17-(4-hydroxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-triene-19,24-dione is O=C1C[C@H]2NCCCNCCCCN(CCCN1)C(=O)[C@@H]1c3cc2ccc3O[C@H]1c1ccc(O)cc1.
What is the InChIKey of (11R,17R,18R)-17-(4-hydroxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-triene-19,24-dione?
The InChIKey is ASCIWXOCZAWSON-MVNQZMKCSA-N. The full InChI is InChI=1S/C28H36N4O4/c33-21-8-5-19(6-9-21)27-26-22-17-20(7-10-24(22)36-27)23-18-25(34)31-14-4-16-32(28(26)35)15-2-1-11-29-12-3-13-30-23/h5-10,17,23,26-27,29-30,33H,1-4,11-16,18H2,(H,31,34)/t23-,26-,27+/m1/s1.
What are the key properties of (11R,17R,18R)-17-(4-hydroxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-triene-19,24-dione?
(11R,17R,18R)-17-(4-hydroxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-triene-19,24-dione has a molecular weight of 492.62 g/mol, XLogP of 2.75, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,17R,18R)-17-(4-hydroxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-triene-19,24-dione is sourced from PubChem (CID 12877769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).