(1S,6R,8R,11R,23R,24R,25S)-16-hydroxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15(20),16,18-triene-13,21-dione

C22H24N2O5 — CID 163082806

IUPAC(1S,6R,8R,11R,23R,24R,25S)-16-hydroxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15(20),16,18-triene-13,21-dione
SMILESCN1CC[C@@]23C(=O)C[C@@H]4[C@@H]5[C@@H]2N(C(=O)C[C@H]5OC[C@H]2O[C@@]42C1)c1c(O)cccc13
InChIInChI=1S/C22H24N2O5/c1-23-6-5-21-11-3-2-4-13(25)19(11)24-17(27)8-14-18(20(21)24)12(7-15(21)26)22(10-23)16(29-22)9-28-14/h2-4,12,14,16,18,20,25H,5-10H2,1H3/t12-,14-,16-,18+,20+,21-,22+/m1/s1
InChIKeyLNLMCLDEZUWTRG-ALOOEFSMSA-N
MW396.44 g/mol
LogP0.83
Rot. Bonds

About (1S,6R,8R,11R,23R,24R,25S)-16-hydroxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15(20),16,18-triene-13,21-dione

(1S,6R,8R,11R,23R,24R,25S)-16-hydroxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15(20),16,18-triene-13,21-dione (PubChem CID 163082806) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is (1S,6R,8R,11R,23R,24R,25S)-16-hydroxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15(20),16,18-triene-13,21-dione.

Molecular Properties

Compound Name(1S,6R,8R,11R,23R,24R,25S)-16-hydroxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15(20),16,18-triene-13,21-dione
PubChem CID163082806
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name(1S,6R,8R,11R,23R,24R,25S)-16-hydroxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15(20),16,18-triene-13,21-dione
SMILESCN1CC[C@@]23C(=O)C[C@@H]4[C@@H]5[C@@H]2N(C(=O)C[C@H]5OC[C@H]2O[C@@]42C1)c1c(O)cccc13
InChIInChI=1S/C22H24N2O5/c1-23-6-5-21-11-3-2-4-13(25)19(11)24-17(27)8-14-18(20(21)24)12(7-15(21)26)22(10-23)16(29-22)9-28-14/h2-4,12,14,16,18,20,25H,5-10H2,1H3/t12-,14-,16-,18+,20+,21-,22+/m1/s1
InChIKeyLNLMCLDEZUWTRG-ALOOEFSMSA-N
XLogP0.83
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,6R,8R,11R,23R,24R,25S)-16-hydroxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15(20),16,18-triene-13,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,8R,11R,23R,24R,25S)-16-hydroxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15(20),16,18-triene-13,21-dione?
The IUPAC name of (1S,6R,8R,11R,23R,24R,25S)-16-hydroxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15(20),16,18-triene-13,21-dione (CID 163082806) is (1S,6R,8R,11R,23R,24R,25S)-16-hydroxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15(20),16,18-triene-13,21-dione.
What is the SMILES notation for (1S,6R,8R,11R,23R,24R,25S)-16-hydroxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15(20),16,18-triene-13,21-dione?
The canonical SMILES for (1S,6R,8R,11R,23R,24R,25S)-16-hydroxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15(20),16,18-triene-13,21-dione is CN1CC[C@@]23C(=O)C[C@@H]4[C@@H]5[C@@H]2N(C(=O)C[C@H]5OC[C@H]2O[C@@]42C1)c1c(O)cccc13.
What is the InChIKey of (1S,6R,8R,11R,23R,24R,25S)-16-hydroxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15(20),16,18-triene-13,21-dione?
The InChIKey is LNLMCLDEZUWTRG-ALOOEFSMSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-23-6-5-21-11-3-2-4-13(25)19(11)24-17(27)8-14-18(20(21)24)12(7-15(21)26)22(10-23)16(29-22)9-28-14/h2-4,12,14,16,18,20,25H,5-10H2,1H3/t12-,14-,16-,18+,20+,21-,22+/m1/s1.
What are the key properties of (1S,6R,8R,11R,23R,24R,25S)-16-hydroxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15(20),16,18-triene-13,21-dione?
(1S,6R,8R,11R,23R,24R,25S)-16-hydroxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15(20),16,18-triene-13,21-dione has a molecular weight of 396.44 g/mol, XLogP of 0.83, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,8R,11R,23R,24R,25S)-16-hydroxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15(20),16,18-triene-13,21-dione is sourced from PubChem (CID 163082806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).