(1S,2R,4R,5S,11S,14S,17R,18S)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8,11-dicarboxylic acid

C25H36O4 — CID 146682258

IUPAC(1S,2R,4R,5S,11S,14S,17R,18S)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8,11-dicarboxylic acid
SMILESCC(C)[C@H]1CC[C@@]2(C)CC[C@]3(C(=O)O)CC4=C(C(=O)O)CC[C@H]4[C@]4(C)C[C@@H]4[C@H]3[C@H]12
InChIInChI=1S/C25H36O4/c1-13(2)14-7-8-23(3)9-10-25(22(28)29)11-16-15(21(26)27)5-6-17(16)24(4)12-18(24)20(25)19(14)23/h13-14,17-20H,5-12H2,1-4H3,(H,26,27)(H,28,29)/t14-,17-,18-,19+,20+,23+,24+,25+/m1/s1
InChIKeyVHYIXEUPLWPJOV-JZHZUCQKSA-N
MW400.56 g/mol
LogP5.38
Rot. Bonds3

About (1S,2R,4R,5S,11S,14S,17R,18S)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8,11-dicarboxylic acid

(1S,2R,4R,5S,11S,14S,17R,18S)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8,11-dicarboxylic acid (PubChem CID 146682258) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is (1S,2R,4R,5S,11S,14S,17R,18S)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8,11-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2R,4R,5S,11S,14S,17R,18S)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8,11-dicarboxylic acid
PubChem CID146682258
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name(1S,2R,4R,5S,11S,14S,17R,18S)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8,11-dicarboxylic acid
SMILESCC(C)[C@H]1CC[C@@]2(C)CC[C@]3(C(=O)O)CC4=C(C(=O)O)CC[C@H]4[C@]4(C)C[C@@H]4[C@H]3[C@H]12
InChIInChI=1S/C25H36O4/c1-13(2)14-7-8-23(3)9-10-25(22(28)29)11-16-15(21(26)27)5-6-17(16)24(4)12-18(24)20(25)19(14)23/h13-14,17-20H,5-12H2,1-4H3,(H,26,27)(H,28,29)/t14-,17-,18-,19+,20+,23+,24+,25+/m1/s1
InChIKeyVHYIXEUPLWPJOV-JZHZUCQKSA-N
XLogP5.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2R,4R,5S,11S,14S,17R,18S)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8,11-dicarboxylic acid with MolForge

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Related Compounds

Asperterpenoid A
CID 71578630
Kadsuric acid
CID 5384417
Asperterpenoid C
CID 146682259
(1R,7S,10R)-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-ene-4-carboxylic acid
CID 14036826
Dikamaliartane D
CID 71718796
Emericolin D
CID 6480210
Nigranoic Acid
CID 10814237
24(E)-3,4-seco-9ssH-lanost-4(28),7,24-trien-3,26-dioic acid
CID 11385873
lancifoic acid A
CID 11848194
Lancifoicacid A
CID 11663148
(24Z)-3,4-Secolanosta-4(28),9(11),24-triene-3,26-dioic acid
CID 86573576
(1R,7R,10R)-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-ene-4-carboxylic acid
CID 15950174

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S,11S,14S,17R,18S)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8,11-dicarboxylic acid?
The IUPAC name of (1S,2R,4R,5S,11S,14S,17R,18S)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8,11-dicarboxylic acid (CID 146682258) is (1S,2R,4R,5S,11S,14S,17R,18S)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8,11-dicarboxylic acid.
What is the SMILES notation for (1S,2R,4R,5S,11S,14S,17R,18S)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8,11-dicarboxylic acid?
The canonical SMILES for (1S,2R,4R,5S,11S,14S,17R,18S)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8,11-dicarboxylic acid is CC(C)[C@H]1CC[C@@]2(C)CC[C@]3(C(=O)O)CC4=C(C(=O)O)CC[C@H]4[C@]4(C)C[C@@H]4[C@H]3[C@H]12.
What is the InChIKey of (1S,2R,4R,5S,11S,14S,17R,18S)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8,11-dicarboxylic acid?
The InChIKey is VHYIXEUPLWPJOV-JZHZUCQKSA-N. The full InChI is InChI=1S/C25H36O4/c1-13(2)14-7-8-23(3)9-10-25(22(28)29)11-16-15(21(26)27)5-6-17(16)24(4)12-18(24)20(25)19(14)23/h13-14,17-20H,5-12H2,1-4H3,(H,26,27)(H,28,29)/t14-,17-,18-,19+,20+,23+,24+,25+/m1/s1.
What are the key properties of (1S,2R,4R,5S,11S,14S,17R,18S)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8,11-dicarboxylic acid?
(1S,2R,4R,5S,11S,14S,17R,18S)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8,11-dicarboxylic acid has a molecular weight of 400.56 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S,11S,14S,17R,18S)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8,11-dicarboxylic acid is sourced from PubChem (CID 146682258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).