methyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-14-oxo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate

C24H25NO4 — CID 127034221

IUPACmethyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-14-oxo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate
SMILESCOC(=O)[C@]1(C)[C@@H](O)CC[C@]2(C)c3cc4c(cc3C(=O)C[C@@H]12)[nH]c1ccccc14
InChIInChI=1S/C24H25NO4/c1-23-9-8-21(27)24(2,22(28)29-3)20(23)12-19(26)15-11-18-14(10-16(15)23)13-6-4-5-7-17(13)25-18/h4-7,10-11,20-21,25,27H,8-9,12H2,1-3H3/t20-,21+,23-,24+/m1/s1
InChIKeyYSJQFTPGPPBWEH-JSRBNTPPSA-N
MW391.47 g/mol
LogP4.12
Rot. Bonds1

About methyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-14-oxo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate

methyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-14-oxo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate (PubChem CID 127034221) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is methyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-14-oxo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate.

Molecular Properties

Compound Namemethyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-14-oxo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate
PubChem CID127034221
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Namemethyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-14-oxo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate
SMILESCOC(=O)[C@]1(C)[C@@H](O)CC[C@]2(C)c3cc4c(cc3C(=O)C[C@@H]12)[nH]c1ccccc14
InChIInChI=1S/C24H25NO4/c1-23-9-8-21(27)24(2,22(28)29-3)20(23)12-19(26)15-11-18-14(10-16(15)23)13-6-4-5-7-17(13)25-18/h4-7,10-11,20-21,25,27H,8-9,12H2,1-3H3/t20-,21+,23-,24+/m1/s1
InChIKeyYSJQFTPGPPBWEH-JSRBNTPPSA-N
XLogP4.12
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-14-oxo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-14-oxo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate?
The IUPAC name of methyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-14-oxo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate (CID 127034221) is methyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-14-oxo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate.
What is the SMILES notation for methyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-14-oxo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate?
The canonical SMILES for methyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-14-oxo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate is COC(=O)[C@]1(C)[C@@H](O)CC[C@]2(C)c3cc4c(cc3C(=O)C[C@@H]12)[nH]c1ccccc14.
What is the InChIKey of methyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-14-oxo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate?
The InChIKey is YSJQFTPGPPBWEH-JSRBNTPPSA-N. The full InChI is InChI=1S/C24H25NO4/c1-23-9-8-21(27)24(2,22(28)29-3)20(23)12-19(26)15-11-18-14(10-16(15)23)13-6-4-5-7-17(13)25-18/h4-7,10-11,20-21,25,27H,8-9,12H2,1-3H3/t20-,21+,23-,24+/m1/s1.
What are the key properties of methyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-14-oxo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate?
methyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-14-oxo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 4.12, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-14-oxo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate is sourced from PubChem (CID 127034221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).