(16R,17S,18S,21S)-12-chloro-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylic acid

C23H24ClNO3 — CID 70676037

IUPAC(16R,17S,18S,21S)-12-chloro-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylic acid
SMILESC[C@@]1(C(=O)O)[C@@H](O)CC[C@]2(C)c3cc4c([nH]c5ccccc54)c(Cl)c3CC[C@@H]12
InChIInChI=1S/C23H24ClNO3/c1-22-10-9-18(26)23(2,21(27)28)17(22)8-7-13-15(22)11-14-12-5-3-4-6-16(12)25-20(14)19(13)24/h3-6,11,17-18,25-26H,7-10H2,1-2H3,(H,27,28)/t17-,18+,22-,23+/m1/s1
InChIKeyBICHPFOJNXXLDH-FKKSXTGDSA-N
MW397.90 g/mol
LogP5.04
Rot. Bonds1

About (16R,17S,18S,21S)-12-chloro-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylic acid

(16R,17S,18S,21S)-12-chloro-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylic acid (PubChem CID 70676037) has the molecular formula C23H24ClNO3 and a molecular weight of 397.90 g/mol. Its IUPAC name is (16R,17S,18S,21S)-12-chloro-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylic acid.

Molecular Properties

Compound Name(16R,17S,18S,21S)-12-chloro-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylic acid
PubChem CID70676037
Molecular FormulaC23H24ClNO3
Molecular Weight397.90 g/mol
Exact Mass397.14
IUPAC Name(16R,17S,18S,21S)-12-chloro-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylic acid
SMILESC[C@@]1(C(=O)O)[C@@H](O)CC[C@]2(C)c3cc4c([nH]c5ccccc54)c(Cl)c3CC[C@@H]12
InChIInChI=1S/C23H24ClNO3/c1-22-10-9-18(26)23(2,21(27)28)17(22)8-7-13-15(22)11-14-12-5-3-4-6-16(12)25-20(14)19(13)24/h3-6,11,17-18,25-26H,7-10H2,1-2H3,(H,27,28)/t17-,18+,22-,23+/m1/s1
InChIKeyBICHPFOJNXXLDH-FKKSXTGDSA-N
XLogP5.04
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.90
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (16R,17S,18S,21S)-12-chloro-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16R,17S,18S,21S)-12-chloro-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylic acid?
The IUPAC name of (16R,17S,18S,21S)-12-chloro-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylic acid (CID 70676037) is (16R,17S,18S,21S)-12-chloro-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylic acid.
What is the SMILES notation for (16R,17S,18S,21S)-12-chloro-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylic acid?
The canonical SMILES for (16R,17S,18S,21S)-12-chloro-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylic acid is C[C@@]1(C(=O)O)[C@@H](O)CC[C@]2(C)c3cc4c([nH]c5ccccc54)c(Cl)c3CC[C@@H]12.
What is the InChIKey of (16R,17S,18S,21S)-12-chloro-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylic acid?
The InChIKey is BICHPFOJNXXLDH-FKKSXTGDSA-N. The full InChI is InChI=1S/C23H24ClNO3/c1-22-10-9-18(26)23(2,21(27)28)17(22)8-7-13-15(22)11-14-12-5-3-4-6-16(12)25-20(14)19(13)24/h3-6,11,17-18,25-26H,7-10H2,1-2H3,(H,27,28)/t17-,18+,22-,23+/m1/s1.
What are the key properties of (16R,17S,18S,21S)-12-chloro-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylic acid?
(16R,17S,18S,21S)-12-chloro-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylic acid has a molecular weight of 397.90 g/mol, XLogP of 5.04, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (16R,17S,18S,21S)-12-chloro-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylic acid is sourced from PubChem (CID 70676037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).