methyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylate

C24H27NO3 — CID 50898452

IUPACmethyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylate
SMILESCOC(=O)[C@]1(C)[C@@H](O)CC[C@]2(C)c3cc4c(cc3CC[C@@H]12)[nH]c1ccccc14
InChIInChI=1S/C24H27NO3/c1-23-11-10-21(26)24(2,22(27)28-3)20(23)9-8-14-12-19-16(13-17(14)23)15-6-4-5-7-18(15)25-19/h4-7,12-13,20-21,25-26H,8-11H2,1-3H3/t20-,21+,23-,24+/m1/s1
InChIKeyQGSPVLSFRSZVTG-JSRBNTPPSA-N
MW377.48 g/mol
LogP4.48
Rot. Bonds1

About methyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylate

methyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylate (PubChem CID 50898452) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is methyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylate.

Molecular Properties

Compound Namemethyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylate
PubChem CID50898452
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Namemethyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylate
SMILESCOC(=O)[C@]1(C)[C@@H](O)CC[C@]2(C)c3cc4c(cc3CC[C@@H]12)[nH]c1ccccc14
InChIInChI=1S/C24H27NO3/c1-23-11-10-21(26)24(2,22(27)28-3)20(23)9-8-14-12-19-16(13-17(14)23)15-6-4-5-7-18(15)25-19/h4-7,12-13,20-21,25-26H,8-11H2,1-3H3/t20-,21+,23-,24+/m1/s1
InChIKeyQGSPVLSFRSZVTG-JSRBNTPPSA-N
XLogP4.48
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-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-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylate?
The IUPAC name of methyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylate (CID 50898452) is methyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylate.
What is the SMILES notation for methyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylate?
The canonical SMILES for methyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylate is COC(=O)[C@]1(C)[C@@H](O)CC[C@]2(C)c3cc4c(cc3CC[C@@H]12)[nH]c1ccccc14.
What is the InChIKey of methyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylate?
The InChIKey is QGSPVLSFRSZVTG-JSRBNTPPSA-N. The full InChI is InChI=1S/C24H27NO3/c1-23-11-10-21(26)24(2,22(27)28-3)20(23)9-8-14-12-19-16(13-17(14)23)15-6-4-5-7-18(15)25-19/h4-7,12-13,20-21,25-26H,8-11H2,1-3H3/t20-,21+,23-,24+/m1/s1.
What are the key properties of methyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylate?
methyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylate has a molecular weight of 377.48 g/mol, XLogP of 4.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (16R,17S,18S,21S)-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylate is sourced from PubChem (CID 50898452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).