(5S,13R,20S)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylic acid

C23H26O4 — CID 70145554

IUPAC(5S,13R,20S)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylic acid
SMILESC[C@@]12CCC(=O)C=C1C[C@H](C(=O)O)C1=C2CCC23C(=O)CC[C@@]2(C)CC=C13
InChIInChI=1S/C23H26O4/c1-21-7-4-17-19-15(20(26)27)12-13-11-14(24)3-9-22(13,2)16(19)5-10-23(17,21)18(25)6-8-21/h4,11,15H,3,5-10,12H2,1-2H3,(H,26,27)/t15-,21+,22+,23?/m0/s1
InChIKeyNKVOIMMBANJWRQ-RBYOHLFASA-N
MW366.46 g/mol
LogP4.16
Rot. Bonds1

About (5S,13R,20S)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylic acid

(5S,13R,20S)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylic acid (PubChem CID 70145554) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is (5S,13R,20S)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylic acid.

Molecular Properties

Compound Name(5S,13R,20S)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylic acid
PubChem CID70145554
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name(5S,13R,20S)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylic acid
SMILESC[C@@]12CCC(=O)C=C1C[C@H](C(=O)O)C1=C2CCC23C(=O)CC[C@@]2(C)CC=C13
InChIInChI=1S/C23H26O4/c1-21-7-4-17-19-15(20(26)27)12-13-11-14(24)3-9-22(13,2)16(19)5-10-23(17,21)18(25)6-8-21/h4,11,15H,3,5-10,12H2,1-2H3,(H,26,27)/t15-,21+,22+,23?/m0/s1
InChIKeyNKVOIMMBANJWRQ-RBYOHLFASA-N
XLogP4.16
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5S,13R,20S)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylic acid with MolForge

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Related Compounds

(5R,9R,20R)-N,N,5,13-tetramethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxamide
CID 59047551
(5R)-5,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-8,16-dione
CID 59086393
(5R,9R)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-1(12),2,17-triene-8,16-dione
CID 59086354
13-iodosyl-10,17-dimethyl-3-oxo-17-propyl-2,6,7,11,12,16-hexahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid
CID 163412318
ethoxymethoxyethane;methyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate;methyl (5R,20R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-20-carboxylate;methyl (5R,20S)-19-hydroxy-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate
CID 159330903
(5R,9R,20R)-N,N,5,13-tetramethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxamide
CID 90703493
(5R)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-1(12),2,14,17-tetraene-8,16-dione;(5R)-5,13-dimethylhexacyclo[10.9.0.02,9.05,9.013,18.019,21]henicosa-1(12),2,17-triene-8,16-dione;(5'R)-5',13'-dimethylspiro[cyclopropane-1,19'-pentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene]-8',16'-dione;(5'R)-5',13'-dimethylspiro[cyclopropane-1,19'-pentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene]-8',16'-dione;methyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,14,17-tetraene-20-carboxylate;methyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate
CID 158047944
2-methylpropyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate
CID 91247514
propyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate
CID 90748115
butan-2-yl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate
CID 91165403
butyl (5R,9R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate
CID 91181292
butyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,18-triene-20-carboxylate
CID 91608452

Frequently Asked Questions

What is the IUPAC name of (5S,13R,20S)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylic acid?
The IUPAC name of (5S,13R,20S)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylic acid (CID 70145554) is (5S,13R,20S)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylic acid.
What is the SMILES notation for (5S,13R,20S)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylic acid?
The canonical SMILES for (5S,13R,20S)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylic acid is C[C@@]12CCC(=O)C=C1C[C@H](C(=O)O)C1=C2CCC23C(=O)CC[C@@]2(C)CC=C13.
What is the InChIKey of (5S,13R,20S)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylic acid?
The InChIKey is NKVOIMMBANJWRQ-RBYOHLFASA-N. The full InChI is InChI=1S/C23H26O4/c1-21-7-4-17-19-15(20(26)27)12-13-11-14(24)3-9-22(13,2)16(19)5-10-23(17,21)18(25)6-8-21/h4,11,15H,3,5-10,12H2,1-2H3,(H,26,27)/t15-,21+,22+,23?/m0/s1.
What are the key properties of (5S,13R,20S)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylic acid?
(5S,13R,20S)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylic acid has a molecular weight of 366.46 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,13R,20S)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylic acid is sourced from PubChem (CID 70145554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).