(1S,22S,23S,24S)-15,22-dihydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,10,14(19),15,17-pentaene-12,20-dione

C22H22N2O5 — CID 162866782

IUPAC(1S,22S,23S,24S)-15,22-dihydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,10,14(19),15,17-pentaene-12,20-dione
SMILESCN1CC[C@]23C(=O)C[C@@]4(O)C(=CCOC5=CC(=O)N(c6c(O)cccc62)[C@H]3[C@H]54)C1
InChIInChI=1S/C22H22N2O5/c1-23-7-6-21-13-3-2-4-14(25)19(13)24-17(27)9-15-18(20(21)24)22(28,10-16(21)26)12(11-23)5-8-29-15/h2-5,9,18,20,25,28H,6-8,10-11H2,1H3/t18-,20-,21+,22+/m0/s1
InChIKeyNDIBCEQFECLLFG-VXSCBNMQSA-N
MW394.43 g/mol
LogP0.85
Rot. Bonds

About (1S,22S,23S,24S)-15,22-dihydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,10,14(19),15,17-pentaene-12,20-dione

(1S,22S,23S,24S)-15,22-dihydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,10,14(19),15,17-pentaene-12,20-dione (PubChem CID 162866782) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is (1S,22S,23S,24S)-15,22-dihydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,10,14(19),15,17-pentaene-12,20-dione.

Molecular Properties

Compound Name(1S,22S,23S,24S)-15,22-dihydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,10,14(19),15,17-pentaene-12,20-dione
PubChem CID162866782
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name(1S,22S,23S,24S)-15,22-dihydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,10,14(19),15,17-pentaene-12,20-dione
SMILESCN1CC[C@]23C(=O)C[C@@]4(O)C(=CCOC5=CC(=O)N(c6c(O)cccc62)[C@H]3[C@H]54)C1
InChIInChI=1S/C22H22N2O5/c1-23-7-6-21-13-3-2-4-14(25)19(13)24-17(27)9-15-18(20(21)24)22(28,10-16(21)26)12(11-23)5-8-29-15/h2-5,9,18,20,25,28H,6-8,10-11H2,1H3/t18-,20-,21+,22+/m0/s1
InChIKeyNDIBCEQFECLLFG-VXSCBNMQSA-N
XLogP0.85
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,22S,23S,24S)-15,22-dihydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,10,14(19),15,17-pentaene-12,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,22S,23S,24S)-15,22-dihydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,10,14(19),15,17-pentaene-12,20-dione?
The IUPAC name of (1S,22S,23S,24S)-15,22-dihydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,10,14(19),15,17-pentaene-12,20-dione (CID 162866782) is (1S,22S,23S,24S)-15,22-dihydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,10,14(19),15,17-pentaene-12,20-dione.
What is the SMILES notation for (1S,22S,23S,24S)-15,22-dihydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,10,14(19),15,17-pentaene-12,20-dione?
The canonical SMILES for (1S,22S,23S,24S)-15,22-dihydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,10,14(19),15,17-pentaene-12,20-dione is CN1CC[C@]23C(=O)C[C@@]4(O)C(=CCOC5=CC(=O)N(c6c(O)cccc62)[C@H]3[C@H]54)C1.
What is the InChIKey of (1S,22S,23S,24S)-15,22-dihydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,10,14(19),15,17-pentaene-12,20-dione?
The InChIKey is NDIBCEQFECLLFG-VXSCBNMQSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-23-7-6-21-13-3-2-4-14(25)19(13)24-17(27)9-15-18(20(21)24)22(28,10-16(21)26)12(11-23)5-8-29-15/h2-5,9,18,20,25,28H,6-8,10-11H2,1H3/t18-,20-,21+,22+/m0/s1.
What are the key properties of (1S,22S,23S,24S)-15,22-dihydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,10,14(19),15,17-pentaene-12,20-dione?
(1S,22S,23S,24S)-15,22-dihydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,10,14(19),15,17-pentaene-12,20-dione has a molecular weight of 394.43 g/mol, XLogP of 0.85, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,22S,23S,24S)-15,22-dihydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,10,14(19),15,17-pentaene-12,20-dione is sourced from PubChem (CID 162866782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).