(1S,6R,8R,11S,23S,24R,25S)-23-hydroxy-16-methoxy-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

C23H26N2O6 — CID 22296849

IUPAC(1S,6R,8R,11S,23S,24R,25S)-23-hydroxy-16-methoxy-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
SMILESCOc1cccc2c1N1C(=O)C[C@@H]3OC[C@H]4O[C@]45CN(C)CC[C@]24C(=O)C[C@]5(O)[C@@H]3[C@H]14
InChIInChI=1S/C23H26N2O6/c1-24-7-6-21-12-4-3-5-13(29-2)19(12)25-17(27)8-14-18(20(21)25)22(28,9-15(21)26)23(11-24)16(31-23)10-30-14/h3-5,14,16,18,20,28H,6-11H2,1-2H3/t14-,16+,18-,20-,21+,22-,23+/m0/s1
InChIKeyHOLCZIHUDPIBPP-YPDCBAGWSA-N
MW426.47 g/mol
LogP0.24
Rot. Bonds1

About (1S,6R,8R,11S,23S,24R,25S)-23-hydroxy-16-methoxy-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,11S,23S,24R,25S)-23-hydroxy-16-methoxy-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 22296849) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is (1S,6R,8R,11S,23S,24R,25S)-23-hydroxy-16-methoxy-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,11S,23S,24R,25S)-23-hydroxy-16-methoxy-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 CID22296849
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name(1S,6R,8R,11S,23S,24R,25S)-23-hydroxy-16-methoxy-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
SMILESCOc1cccc2c1N1C(=O)C[C@@H]3OC[C@H]4O[C@]45CN(C)CC[C@]24C(=O)C[C@]5(O)[C@@H]3[C@H]14
InChIInChI=1S/C23H26N2O6/c1-24-7-6-21-12-4-3-5-13(29-2)19(12)25-17(27)8-14-18(20(21)25)22(28,9-15(21)26)23(11-24)16(31-23)10-30-14/h3-5,14,16,18,20,28H,6-11H2,1-2H3/t14-,16+,18-,20-,21+,22-,23+/m0/s1
InChIKeyHOLCZIHUDPIBPP-YPDCBAGWSA-N
XLogP0.24
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,6R,8R,11S,23S,24R,25S)-23-hydroxy-16-methoxy-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,11S,23S,24R,25S)-23-hydroxy-16-methoxy-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,11S,23S,24R,25S)-23-hydroxy-16-methoxy-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 22296849) is (1S,6R,8R,11S,23S,24R,25S)-23-hydroxy-16-methoxy-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,11S,23S,24R,25S)-23-hydroxy-16-methoxy-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,11S,23S,24R,25S)-23-hydroxy-16-methoxy-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 COc1cccc2c1N1C(=O)C[C@@H]3OC[C@H]4O[C@]45CN(C)CC[C@]24C(=O)C[C@]5(O)[C@@H]3[C@H]14.
What is the InChIKey of (1S,6R,8R,11S,23S,24R,25S)-23-hydroxy-16-methoxy-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 HOLCZIHUDPIBPP-YPDCBAGWSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-24-7-6-21-12-4-3-5-13(29-2)19(12)25-17(27)8-14-18(20(21)25)22(28,9-15(21)26)23(11-24)16(31-23)10-30-14/h3-5,14,16,18,20,28H,6-11H2,1-2H3/t14-,16+,18-,20-,21+,22-,23+/m0/s1.
What are the key properties of (1S,6R,8R,11S,23S,24R,25S)-23-hydroxy-16-methoxy-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,11S,23S,24R,25S)-23-hydroxy-16-methoxy-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 426.47 g/mol, XLogP of 0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,8R,11S,23S,24R,25S)-23-hydroxy-16-methoxy-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 22296849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).