2-hydroxy-1-[(4S,12S,13R,16R,17S,18R,20R)-20-hydroxy-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]butane-1,3-dione

C23H28N2O5 — CID 134716647

IUPAC2-hydroxy-1-[(4S,12S,13R,16R,17S,18R,20R)-20-hydroxy-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]butane-1,3-dione
SMILESCC(=O)C(O)C(=O)N1c2ccccc2[C@]23CCN4C[C@@H]5[C@H](C[C@]42O)[C@@H](CO[C@@H]5C)[C@H]13
InChIInChI=1S/C23H28N2O5/c1-12(26)19(27)21(28)25-18-6-4-3-5-17(18)22-7-8-24-10-15-13(2)30-11-16(20(22)25)14(15)9-23(22,24)29/h3-6,13-16,19-20,27,29H,7-11H2,1-2H3/t13-,14+,15+,16-,19?,20+,22+,23-/m1/s1
InChIKeyKWKIZOMEDRRFKB-MCTXSVFTSA-N
MW412.49 g/mol
LogP0.67
Rot. Bonds2

About 2-hydroxy-1-[(4S,12S,13R,16R,17S,18R,20R)-20-hydroxy-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]butane-1,3-dione

2-hydroxy-1-[(4S,12S,13R,16R,17S,18R,20R)-20-hydroxy-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]butane-1,3-dione (PubChem CID 134716647) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-hydroxy-1-[(4S,12S,13R,16R,17S,18R,20R)-20-hydroxy-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]butane-1,3-dione.

Molecular Properties

Compound Name2-hydroxy-1-[(4S,12S,13R,16R,17S,18R,20R)-20-hydroxy-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]butane-1,3-dione
PubChem CID134716647
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name2-hydroxy-1-[(4S,12S,13R,16R,17S,18R,20R)-20-hydroxy-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]butane-1,3-dione
SMILESCC(=O)C(O)C(=O)N1c2ccccc2[C@]23CCN4C[C@@H]5[C@H](C[C@]42O)[C@@H](CO[C@@H]5C)[C@H]13
InChIInChI=1S/C23H28N2O5/c1-12(26)19(27)21(28)25-18-6-4-3-5-17(18)22-7-8-24-10-15-13(2)30-11-16(20(22)25)14(15)9-23(22,24)29/h3-6,13-16,19-20,27,29H,7-11H2,1-2H3/t13-,14+,15+,16-,19?,20+,22+,23-/m1/s1
InChIKeyKWKIZOMEDRRFKB-MCTXSVFTSA-N
XLogP0.67
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-hydroxy-1-[(4S,12S,13R,16R,17S,18R,20R)-20-hydroxy-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]butane-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(4S,12S,13R,16R,17S,18R,20R)-20-hydroxy-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]butane-1,3-dione?
The IUPAC name of 2-hydroxy-1-[(4S,12S,13R,16R,17S,18R,20R)-20-hydroxy-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]butane-1,3-dione (CID 134716647) is 2-hydroxy-1-[(4S,12S,13R,16R,17S,18R,20R)-20-hydroxy-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]butane-1,3-dione.
What is the SMILES notation for 2-hydroxy-1-[(4S,12S,13R,16R,17S,18R,20R)-20-hydroxy-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]butane-1,3-dione?
The canonical SMILES for 2-hydroxy-1-[(4S,12S,13R,16R,17S,18R,20R)-20-hydroxy-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]butane-1,3-dione is CC(=O)C(O)C(=O)N1c2ccccc2[C@]23CCN4C[C@@H]5[C@H](C[C@]42O)[C@@H](CO[C@@H]5C)[C@H]13.
What is the InChIKey of 2-hydroxy-1-[(4S,12S,13R,16R,17S,18R,20R)-20-hydroxy-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]butane-1,3-dione?
The InChIKey is KWKIZOMEDRRFKB-MCTXSVFTSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-12(26)19(27)21(28)25-18-6-4-3-5-17(18)22-7-8-24-10-15-13(2)30-11-16(20(22)25)14(15)9-23(22,24)29/h3-6,13-16,19-20,27,29H,7-11H2,1-2H3/t13-,14+,15+,16-,19?,20+,22+,23-/m1/s1.
What are the key properties of 2-hydroxy-1-[(4S,12S,13R,16R,17S,18R,20R)-20-hydroxy-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]butane-1,3-dione?
2-hydroxy-1-[(4S,12S,13R,16R,17S,18R,20R)-20-hydroxy-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]butane-1,3-dione has a molecular weight of 412.49 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(4S,12S,13R,16R,17S,18R,20R)-20-hydroxy-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl]butane-1,3-dione is sourced from PubChem (CID 134716647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).