(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-dicarboxylate

C25H34O4-2 — CID 155802564

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-dicarboxylate
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)/p-2/t14-,17-,18-,19+,20+,23+,24+,25+/m1/s1
InChIKeyVHYIXEUPLWPJOV-JZHZUCQKSA-L
MW398.54 g/mol
LogP2.71
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-dicarboxylate

(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-dicarboxylate (PubChem CID 155802564) has the molecular formula C25H34O4-2 and a molecular weight of 398.54 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-dicarboxylate.

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-dicarboxylate
PubChem CID155802564
Molecular FormulaC25H34O4-2
Molecular Weight398.54 g/mol
Exact Mass398.25
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-dicarboxylate
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)/p-2/t14-,17-,18-,19+,20+,23+,24+,25+/m1/s1
InChIKeyVHYIXEUPLWPJOV-JZHZUCQKSA-L
XLogP2.71
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-dicarboxylate with MolForge

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

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Related Compounds

Asperterpenoid A
CID 71578630
Asperterpenoid C
CID 146682259
(1R,7S,10R)-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-ene-4-carboxylic acid
CID 14036826
(1R,7R,10R)-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-ene-4-carboxylic acid
CID 15950174
Asperterpenoid B
CID 146682258
asperterpenoid C(1-)
CID 155802565
methyl (1R,7R,10R)-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-ene-4-carboxylate
CID 101701117
asperterpenoid A(1-)
CID 155802563
methyl (1R,7S,10R)-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-ene-4-carboxylate
CID 73352108
Cyperenoic acid
CID 119057281
4,9,9-Trimethyl-2,4,5,6,7,8-hexahydro-3h-3a,7-methanoazulene-1-carboxylic acid
CID 188673
(4R,11S,14S,17R)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid
CID 71581917

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-dicarboxylate?
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-dicarboxylate (CID 155802564) 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-dicarboxylate.
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-dicarboxylate?
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-dicarboxylate 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-dicarboxylate?
The InChIKey is VHYIXEUPLWPJOV-JZHZUCQKSA-L. 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)/p-2/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-dicarboxylate?
(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-dicarboxylate has a molecular weight of 398.54 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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-dicarboxylate is sourced from PubChem (CID 155802564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).