4-[[(1S,6R,8R,11R,12S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoic acid

C35H56O5 — CID 53376565

IUPAC4-[[(1S,6R,8R,11R,12S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoic acid
SMILESCO[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=CC[C@H]5C(C)(C)[C@H](OC(=O)CCC(=O)O)CC[C@]5(C)[C@H]4CC[C@@H]32)C1(C)C
InChIInChI=1S/C35H56O5/c1-31(2)25-15-18-33(5)21-22-9-11-24-32(3,4)28(40-30(38)14-13-29(36)37)17-19-34(24,6)23(22)10-12-26(33)35(25,7)20-16-27(31)39-8/h9,23-28H,10-21H2,1-8H3,(H,36,37)/t23-,24-,25-,26-,27+,28+,33-,34+,35-/m0/s1
InChIKeyRMNPKMCCZFVCHZ-AVPAOXDHSA-N
MW556.83 g/mol
LogP8.21
Rot. Bonds5

About 4-[[(1S,6R,8R,11R,12S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoic acid

4-[[(1S,6R,8R,11R,12S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoic acid (PubChem CID 53376565) has the molecular formula C35H56O5 and a molecular weight of 556.83 g/mol. Its IUPAC name is 4-[[(1S,6R,8R,11R,12S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1S,6R,8R,11R,12S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoic acid
PubChem CID53376565
Molecular FormulaC35H56O5
Molecular Weight556.83 g/mol
Exact Mass556.41
IUPAC Name4-[[(1S,6R,8R,11R,12S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoic acid
SMILESCO[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=CC[C@H]5C(C)(C)[C@H](OC(=O)CCC(=O)O)CC[C@]5(C)[C@H]4CC[C@@H]32)C1(C)C
InChIInChI=1S/C35H56O5/c1-31(2)25-15-18-33(5)21-22-9-11-24-32(3,4)28(40-30(38)14-13-29(36)37)17-19-34(24,6)23(22)10-12-26(33)35(25,7)20-16-27(31)39-8/h9,23-28H,10-21H2,1-8H3,(H,36,37)/t23-,24-,25-,26-,27+,28+,33-,34+,35-/m0/s1
InChIKeyRMNPKMCCZFVCHZ-AVPAOXDHSA-N
XLogP8.21
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.83
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[[(1S,6R,8R,11R,12S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoic 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

Carbenoxolone
CID 636403
Acetoxolone
CID 94320
3-O-Acetyloleanolic Acid
CID 151202
beta-Boswellic acid acetate
CID 3778105
Npc25529
CID 293754
Wilforlide A
CID 158477
Npc3247
CID 619164
Desoxoglabrolide
CID 5257561
alpha-Boswellic acid acetate
CID 4209683
O-Acetylursolic Acid
CID 6475119
Acetyl-Beta-Boswellic Acid
CID 11386458
Stearyl Glycyrrhetinate
CID 10700068

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,6R,8R,11R,12S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1S,6R,8R,11R,12S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoic acid (CID 53376565) is 4-[[(1S,6R,8R,11R,12S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1S,6R,8R,11R,12S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1S,6R,8R,11R,12S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoic acid is CO[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=CC[C@H]5C(C)(C)[C@H](OC(=O)CCC(=O)O)CC[C@]5(C)[C@H]4CC[C@@H]32)C1(C)C.
What is the InChIKey of 4-[[(1S,6R,8R,11R,12S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoic acid?
The InChIKey is RMNPKMCCZFVCHZ-AVPAOXDHSA-N. The full InChI is InChI=1S/C35H56O5/c1-31(2)25-15-18-33(5)21-22-9-11-24-32(3,4)28(40-30(38)14-13-29(36)37)17-19-34(24,6)23(22)10-12-26(33)35(25,7)20-16-27(31)39-8/h9,23-28H,10-21H2,1-8H3,(H,36,37)/t23-,24-,25-,26-,27+,28+,33-,34+,35-/m0/s1.
What are the key properties of 4-[[(1S,6R,8R,11R,12S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoic acid?
4-[[(1S,6R,8R,11R,12S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoic acid has a molecular weight of 556.83 g/mol, XLogP of 8.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,6R,8R,11R,12S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 53376565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).