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]-2,2-dimethyl-4-oxobutanoic acid

C37H60O5 — CID 53376464

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]-2,2-dimethyl-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)CC(C)(C)C(=O)O)CC[C@]5(C)[C@H]4CC[C@@H]32)C1(C)C
InChIInChI=1S/C37H60O5/c1-32(2,31(39)40)22-30(38)42-29-17-19-36(8)24-12-14-27-35(7,21-23(24)11-13-25(36)34(29,5)6)18-15-26-33(3,4)28(41-10)16-20-37(26,27)9/h11,24-29H,12-22H2,1-10H3,(H,39,40)/t24-,25-,26-,27-,28+,29+,35-,36+,37-/m0/s1
InChIKeyVKIPPRBPBZTLQP-WXQVKJSCSA-N
MW584.88 g/mol
LogP8.85
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]-2,2-dimethyl-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]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 53376464) has the molecular formula C37H60O5 and a molecular weight of 584.88 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]-2,2-dimethyl-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]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID53376464
Molecular FormulaC37H60O5
Molecular Weight584.88 g/mol
Exact Mass584.44
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]-2,2-dimethyl-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)CC(C)(C)C(=O)O)CC[C@]5(C)[C@H]4CC[C@@H]32)C1(C)C
InChIInChI=1S/C37H60O5/c1-32(2,31(39)40)22-30(38)42-29-17-19-36(8)24-12-14-27-35(7,21-23(24)11-13-25(36)34(29,5)6)18-15-26-33(3,4)28(41-10)16-20-37(26,27)9/h11,24-29H,12-22H2,1-10H3,(H,39,40)/t24-,25-,26-,27-,28+,29+,35-,36+,37-/m0/s1
InChIKeyVKIPPRBPBZTLQP-WXQVKJSCSA-N
XLogP8.85
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.88
LogP ≤ 58.85
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]-2,2-dimethyl-4-oxobutanoic acid with MolForge

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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]-2,2-dimethyl-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]-2,2-dimethyl-4-oxobutanoic acid (CID 53376464) 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]-2,2-dimethyl-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]-2,2-dimethyl-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]-2,2-dimethyl-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)CC(C)(C)C(=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]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is VKIPPRBPBZTLQP-WXQVKJSCSA-N. The full InChI is InChI=1S/C37H60O5/c1-32(2,31(39)40)22-30(38)42-29-17-19-36(8)24-12-14-27-35(7,21-23(24)11-13-25(36)34(29,5)6)18-15-26-33(3,4)28(41-10)16-20-37(26,27)9/h11,24-29H,12-22H2,1-10H3,(H,39,40)/t24-,25-,26-,27-,28+,29+,35-,36+,37-/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]-2,2-dimethyl-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]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 584.88 g/mol, XLogP of 8.85, 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]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 53376464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).