(1S,6R,8R,11R,23S,24R,25S)-23-hydroxy-17,18-dimethoxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15,17,19-triene-13,21-dione

C24H28N2O7 — CID 162919117

IUPAC(1S,6R,8R,11R,23S,24R,25S)-23-hydroxy-17,18-dimethoxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15,17,19-triene-13,21-dione
SMILESCOc1cc2c(cc1OC)[C@@]13CCN(C)C[C@@]45O[C@@H]4CO[C@@H]4CC(=O)N2[C@H]1[C@H]4[C@@]5(O)CC3=O
InChIInChI=1S/C24H28N2O7/c1-25-5-4-22-12-6-14(30-2)15(31-3)7-13(12)26-19(28)8-16-20(21(22)26)23(29,9-17(22)27)24(11-25)18(33-24)10-32-16/h6-7,16,18,20-21,29H,4-5,8-11H2,1-3H3/t16-,18-,20+,21+,22-,23+,24-/m1/s1
InChIKeyJLIIYLZAZQFIFD-YFNXRGSLSA-N
MW456.50 g/mol
LogP0.25
Rot. Bonds2

About (1S,6R,8R,11R,23S,24R,25S)-23-hydroxy-17,18-dimethoxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15,17,19-triene-13,21-dione

(1S,6R,8R,11R,23S,24R,25S)-23-hydroxy-17,18-dimethoxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15,17,19-triene-13,21-dione (PubChem CID 162919117) has the molecular formula C24H28N2O7 and a molecular weight of 456.50 g/mol. Its IUPAC name is (1S,6R,8R,11R,23S,24R,25S)-23-hydroxy-17,18-dimethoxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15,17,19-triene-13,21-dione.

Molecular Properties

Compound Name(1S,6R,8R,11R,23S,24R,25S)-23-hydroxy-17,18-dimethoxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15,17,19-triene-13,21-dione
PubChem CID162919117
Molecular FormulaC24H28N2O7
Molecular Weight456.50 g/mol
Exact Mass456.19
IUPAC Name(1S,6R,8R,11R,23S,24R,25S)-23-hydroxy-17,18-dimethoxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15,17,19-triene-13,21-dione
SMILESCOc1cc2c(cc1OC)[C@@]13CCN(C)C[C@@]45O[C@@H]4CO[C@@H]4CC(=O)N2[C@H]1[C@H]4[C@@]5(O)CC3=O
InChIInChI=1S/C24H28N2O7/c1-25-5-4-22-12-6-14(30-2)15(31-3)7-13(12)26-19(28)8-16-20(21(22)26)23(29,9-17(22)27)24(11-25)18(33-24)10-32-16/h6-7,16,18,20-21,29H,4-5,8-11H2,1-3H3/t16-,18-,20+,21+,22-,23+,24-/m1/s1
InChIKeyJLIIYLZAZQFIFD-YFNXRGSLSA-N
XLogP0.25
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,6R,8R,11R,23S,24R,25S)-23-hydroxy-17,18-dimethoxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15,17,19-triene-13,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,8R,11R,23S,24R,25S)-23-hydroxy-17,18-dimethoxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15,17,19-triene-13,21-dione?
The IUPAC name of (1S,6R,8R,11R,23S,24R,25S)-23-hydroxy-17,18-dimethoxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15,17,19-triene-13,21-dione (CID 162919117) is (1S,6R,8R,11R,23S,24R,25S)-23-hydroxy-17,18-dimethoxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15,17,19-triene-13,21-dione.
What is the SMILES notation for (1S,6R,8R,11R,23S,24R,25S)-23-hydroxy-17,18-dimethoxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15,17,19-triene-13,21-dione?
The canonical SMILES for (1S,6R,8R,11R,23S,24R,25S)-23-hydroxy-17,18-dimethoxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15,17,19-triene-13,21-dione is COc1cc2c(cc1OC)[C@@]13CCN(C)C[C@@]45O[C@@H]4CO[C@@H]4CC(=O)N2[C@H]1[C@H]4[C@@]5(O)CC3=O.
What is the InChIKey of (1S,6R,8R,11R,23S,24R,25S)-23-hydroxy-17,18-dimethoxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15,17,19-triene-13,21-dione?
The InChIKey is JLIIYLZAZQFIFD-YFNXRGSLSA-N. The full InChI is InChI=1S/C24H28N2O7/c1-25-5-4-22-12-6-14(30-2)15(31-3)7-13(12)26-19(28)8-16-20(21(22)26)23(29,9-17(22)27)24(11-25)18(33-24)10-32-16/h6-7,16,18,20-21,29H,4-5,8-11H2,1-3H3/t16-,18-,20+,21+,22-,23+,24-/m1/s1.
What are the key properties of (1S,6R,8R,11R,23S,24R,25S)-23-hydroxy-17,18-dimethoxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15,17,19-triene-13,21-dione?
(1S,6R,8R,11R,23S,24R,25S)-23-hydroxy-17,18-dimethoxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15,17,19-triene-13,21-dione has a molecular weight of 456.50 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,8R,11R,23S,24R,25S)-23-hydroxy-17,18-dimethoxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15,17,19-triene-13,21-dione is sourced from PubChem (CID 162919117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).