(16R,17R,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-carboxylic acid

C23H25NO3 — CID 46211628

IUPAC(16R,17R,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-carboxylic acid
SMILESC[C@]1(C(=O)O)[C@@H](O)CC[C@]2(C)c3cc4c(cc3CC[C@@H]12)[nH]c1ccccc14
InChIInChI=1S/C23H25NO3/c1-22-10-9-20(25)23(2,21(26)27)19(22)8-7-13-11-18-15(12-16(13)22)14-5-3-4-6-17(14)24-18/h3-6,11-12,19-20,24-25H,7-10H2,1-2H3,(H,26,27)/t19-,20+,22-,23-/m1/s1
InChIKeyXUTJPVCJXVRRLB-IRMYBRCSSA-N
MW363.46 g/mol
LogP4.39
Rot. Bonds1

About (16R,17R,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-carboxylic acid

(16R,17R,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-carboxylic acid (PubChem CID 46211628) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is (16R,17R,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-carboxylic acid.

Molecular Properties

Compound Name(16R,17R,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-carboxylic acid
PubChem CID46211628
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name(16R,17R,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-carboxylic acid
SMILESC[C@]1(C(=O)O)[C@@H](O)CC[C@]2(C)c3cc4c(cc3CC[C@@H]12)[nH]c1ccccc14
InChIInChI=1S/C23H25NO3/c1-22-10-9-20(25)23(2,21(26)27)19(22)8-7-13-11-18-15(12-16(13)22)14-5-3-4-6-17(14)24-18/h3-6,11-12,19-20,24-25H,7-10H2,1-2H3,(H,26,27)/t19-,20+,22-,23-/m1/s1
InChIKeyXUTJPVCJXVRRLB-IRMYBRCSSA-N
XLogP4.39
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (16R,17R,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-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(2,5-dimethylphenyl)-1H-indol-5-yl]propanoic acid
CID 142738582
Xiamycin D
CID 127034220
Tubingensin A
CID 14413056
Xiamycin
CID 38358410
3-[2-(2,4-dimethylphenyl)-1H-indol-5-yl]propanoic acid
CID 164617551
3-[2-(2,6-dimethylphenyl)-1H-indol-5-yl]propanoic acid
CID 164619456
3-[2-(2-methylphenyl)-1H-indol-5-yl]propanoic acid
CID 142738545
(1S,4R,4aS,7S,14bR)-7-isopropyl-4,4a-dimethyl-2,3,4,4a,5,6,7,9-octahydro-1H-7,14b-ethanobenzo[3,4]cyclohepta[1,2-b]carbazol-1-ol
CID 126970753
Xiamycin E
CID 127034221
Dixiamycin B
CID 70676035
2-[(4R)-1-ethyl-4-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid
CID 44310476
2-[(4R)-4-benzyl-1-ethyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid
CID 44311029

Frequently Asked Questions

What is the IUPAC name of (16R,17R,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-carboxylic acid?
The IUPAC name of (16R,17R,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-carboxylic acid (CID 46211628) is (16R,17R,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-carboxylic acid.
What is the SMILES notation for (16R,17R,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-carboxylic acid?
The canonical SMILES for (16R,17R,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-carboxylic acid is C[C@]1(C(=O)O)[C@@H](O)CC[C@]2(C)c3cc4c(cc3CC[C@@H]12)[nH]c1ccccc14.
What is the InChIKey of (16R,17R,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-carboxylic acid?
The InChIKey is XUTJPVCJXVRRLB-IRMYBRCSSA-N. The full InChI is InChI=1S/C23H25NO3/c1-22-10-9-20(25)23(2,21(26)27)19(22)8-7-13-11-18-15(12-16(13)22)14-5-3-4-6-17(14)24-18/h3-6,11-12,19-20,24-25H,7-10H2,1-2H3,(H,26,27)/t19-,20+,22-,23-/m1/s1.
What are the key properties of (16R,17R,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-carboxylic acid?
(16R,17R,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-carboxylic acid has a molecular weight of 363.46 g/mol, XLogP of 4.39, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (16R,17R,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-carboxylic acid is sourced from PubChem (CID 46211628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).