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

C23H25NO4 — CID 46211629

IUPAC(16R,17S,18S,21S)-18-hydroxy-17-(hydroxymethyl)-21-methyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid
SMILESC[C@]12CC[C@H](O)[C@](CO)(C(=O)O)[C@@H]1CCc1cc3[nH]c4ccccc4c3cc12
InChIInChI=1S/C23H25NO4/c1-22-9-8-20(26)23(12-25,21(27)28)19(22)7-6-13-10-18-15(11-16(13)22)14-4-2-3-5-17(14)24-18/h2-5,10-11,19-20,24-26H,6-9,12H2,1H3,(H,27,28)/t19-,20+,22-,23-/m1/s1
InChIKeyOLMKVWKEEMDZBW-IRMYBRCSSA-N
MW379.46 g/mol
LogP3.36
Rot. Bonds2

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

(16R,17S,18S,21S)-18-hydroxy-17-(hydroxymethyl)-21-methyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid (PubChem CID 46211629) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is (16R,17S,18S,21S)-18-hydroxy-17-(hydroxymethyl)-21-methyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid.

Molecular Properties

Compound Name(16R,17S,18S,21S)-18-hydroxy-17-(hydroxymethyl)-21-methyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid
PubChem CID46211629
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name(16R,17S,18S,21S)-18-hydroxy-17-(hydroxymethyl)-21-methyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid
SMILESC[C@]12CC[C@H](O)[C@](CO)(C(=O)O)[C@@H]1CCc1cc3[nH]c4ccccc4c3cc12
InChIInChI=1S/C23H25NO4/c1-22-9-8-20(26)23(12-25,21(27)28)19(22)7-6-13-10-18-15(11-16(13)22)14-4-2-3-5-17(14)24-18/h2-5,10-11,19-20,24-26H,6-9,12H2,1H3,(H,27,28)/t19-,20+,22-,23-/m1/s1
InChIKeyOLMKVWKEEMDZBW-IRMYBRCSSA-N
XLogP3.36
TPSA93.55 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (16R,17S,18S,21S)-18-hydroxy-17-(hydroxymethyl)-21-methyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16R,17S,18S,21S)-18-hydroxy-17-(hydroxymethyl)-21-methyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid?
The IUPAC name of (16R,17S,18S,21S)-18-hydroxy-17-(hydroxymethyl)-21-methyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid (CID 46211629) is (16R,17S,18S,21S)-18-hydroxy-17-(hydroxymethyl)-21-methyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid.
What is the SMILES notation for (16R,17S,18S,21S)-18-hydroxy-17-(hydroxymethyl)-21-methyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid?
The canonical SMILES for (16R,17S,18S,21S)-18-hydroxy-17-(hydroxymethyl)-21-methyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid is C[C@]12CC[C@H](O)[C@](CO)(C(=O)O)[C@@H]1CCc1cc3[nH]c4ccccc4c3cc12.
What is the InChIKey of (16R,17S,18S,21S)-18-hydroxy-17-(hydroxymethyl)-21-methyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid?
The InChIKey is OLMKVWKEEMDZBW-IRMYBRCSSA-N. The full InChI is InChI=1S/C23H25NO4/c1-22-9-8-20(26)23(12-25,21(27)28)19(22)7-6-13-10-18-15(11-16(13)22)14-4-2-3-5-17(14)24-18/h2-5,10-11,19-20,24-26H,6-9,12H2,1H3,(H,27,28)/t19-,20+,22-,23-/m1/s1.
What are the key properties of (16R,17S,18S,21S)-18-hydroxy-17-(hydroxymethyl)-21-methyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid?
(16R,17S,18S,21S)-18-hydroxy-17-(hydroxymethyl)-21-methyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid has a molecular weight of 379.46 g/mol, XLogP of 3.36, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (16R,17S,18S,21S)-18-hydroxy-17-(hydroxymethyl)-21-methyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid is sourced from PubChem (CID 46211629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).