(16S,17S,18S,21S)-18-hydroxy-16,17,21-trimethyl-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid

C24H27NO4 — CID 162880042

IUPAC(16S,17S,18S,21S)-18-hydroxy-16,17,21-trimethyl-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid
SMILESC[C@@]12CCc3cc4[nH]c5ccccc5c4cc3O[C@@]1(C)CC[C@H](O)[C@@]2(C)C(=O)O
InChIInChI=1S/C24H27NO4/c1-22-10-8-14-12-18-16(15-6-4-5-7-17(15)25-18)13-19(14)29-23(22,2)11-9-20(26)24(22,3)21(27)28/h4-7,12-13,20,25-26H,8-11H2,1-3H3,(H,27,28)/t20-,22+,23-,24-/m0/s1
InChIKeyYNTOPUMYVJPJLZ-IGABQKFOSA-N
MW393.48 g/mol
LogP4.66
Rot. Bonds1

About (16S,17S,18S,21S)-18-hydroxy-16,17,21-trimethyl-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid

(16S,17S,18S,21S)-18-hydroxy-16,17,21-trimethyl-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid (PubChem CID 162880042) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is (16S,17S,18S,21S)-18-hydroxy-16,17,21-trimethyl-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid.

Molecular Properties

Compound Name(16S,17S,18S,21S)-18-hydroxy-16,17,21-trimethyl-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid
PubChem CID162880042
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name(16S,17S,18S,21S)-18-hydroxy-16,17,21-trimethyl-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid
SMILESC[C@@]12CCc3cc4[nH]c5ccccc5c4cc3O[C@@]1(C)CC[C@H](O)[C@@]2(C)C(=O)O
InChIInChI=1S/C24H27NO4/c1-22-10-8-14-12-18-16(15-6-4-5-7-17(15)25-18)13-19(14)29-23(22,2)11-9-20(26)24(22,3)21(27)28/h4-7,12-13,20,25-26H,8-11H2,1-3H3,(H,27,28)/t20-,22+,23-,24-/m0/s1
InChIKeyYNTOPUMYVJPJLZ-IGABQKFOSA-N
XLogP4.66
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (16S,17S,18S,21S)-18-hydroxy-16,17,21-trimethyl-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid with MolForge

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Related Compounds

(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 162869707
(16R,17S,18S,21S)-17-(hydroxymethyl)-16,17,21-trimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-18-ol
CID 177393225
6-[(17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)sulfonyl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaene-17-carboxylic acid
CID 139587061
2,16-dioxa-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene
CID 126567892
3,9-dihydro-2H-furo[2,3-b]carbazole
CID 154280329
9H-carbazole;carbonic acid
CID 67577328
methyl (14S,16R,17S,18S,21S)-14,18-dihydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate
CID 127034220
7,17,24,34-tetrazanonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8,10,12,14,18,21(33),22,25,27,29,31-pentadecaene
CID 58471811
3,9-dihydropyrrolo[3,2-b]carbazole-2-carboxylic acid
CID 57098524
9H-carbazole;propanoic acid
CID 68841226
3-cyclopropyl-9H-carbazole
CID 144848262
1-benzyl-3-(9H-carbazol-3-yl)urea
CID 118398507

Frequently Asked Questions

What is the IUPAC name of (16S,17S,18S,21S)-18-hydroxy-16,17,21-trimethyl-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid?
The IUPAC name of (16S,17S,18S,21S)-18-hydroxy-16,17,21-trimethyl-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid (CID 162880042) is (16S,17S,18S,21S)-18-hydroxy-16,17,21-trimethyl-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid.
What is the SMILES notation for (16S,17S,18S,21S)-18-hydroxy-16,17,21-trimethyl-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid?
The canonical SMILES for (16S,17S,18S,21S)-18-hydroxy-16,17,21-trimethyl-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid is C[C@@]12CCc3cc4[nH]c5ccccc5c4cc3O[C@@]1(C)CC[C@H](O)[C@@]2(C)C(=O)O.
What is the InChIKey of (16S,17S,18S,21S)-18-hydroxy-16,17,21-trimethyl-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid?
The InChIKey is YNTOPUMYVJPJLZ-IGABQKFOSA-N. The full InChI is InChI=1S/C24H27NO4/c1-22-10-8-14-12-18-16(15-6-4-5-7-17(15)25-18)13-19(14)29-23(22,2)11-9-20(26)24(22,3)21(27)28/h4-7,12-13,20,25-26H,8-11H2,1-3H3,(H,27,28)/t20-,22+,23-,24-/m0/s1.
What are the key properties of (16S,17S,18S,21S)-18-hydroxy-16,17,21-trimethyl-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid?
(16S,17S,18S,21S)-18-hydroxy-16,17,21-trimethyl-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid has a molecular weight of 393.48 g/mol, XLogP of 4.66, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (16S,17S,18S,21S)-18-hydroxy-16,17,21-trimethyl-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid is sourced from PubChem (CID 162880042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).