17-(2-carboxyethyl)-1,3,12,17-tetramethyl-16-prop-1-en-2-yl-6-oxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-5(9),7,13-triene-8-carboxylic acid

C30H40O5 — CID 76511396

About 17-(2-carboxyethyl)-1,3,12,17-tetramethyl-16-prop-1-en-2-yl-6-oxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-5(9),7,13-triene-8-carboxylic acid

17-(2-carboxyethyl)-1,3,12,17-tetramethyl-16-prop-1-en-2-yl-6-oxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-5(9),7,13-triene-8-carboxylic acid (PubChem CID 76511396) has the molecular formula C30H40O5 and a molecular weight of 480.65 g/mol. Its IUPAC name is 17-(2-carboxyethyl)-1,3,12,17-tetramethyl-16-prop-1-en-2-yl-6-oxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-5(9),7,13-triene-8-carboxylic acid.

Molecular Properties

• Compound Name: 17-(2-carboxyethyl)-1,3,12,17-tetramethyl-16-prop-1-en-2-yl-6-oxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-5(9),7,13-triene-8-carboxylic acid
• PubChem CID: 76511396
• Molecular Formula: C30H40O5
• Molecular Weight: 480.65 g/mol
• Exact Mass: 480.29
• IUPAC Name: 17-(2-carboxyethyl)-1,3,12,17-tetramethyl-16-prop-1-en-2-yl-6-oxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-5(9),7,13-triene-8-carboxylic acid
• SMILES: C=C(C)C1CC=C2C(CCC3(C)C4C(C)Cc5occ(C(=O)O)c5C4CC23C)C1(C)CCC(=O)O
• InChI: InChI=1S/C30H40O5/c1-16(2)20-7-8-22-21(28(20,4)11-10-24(31)32)9-12-29(5)26-17(3)13-23-25(18(26)14-30(22,29)6)19(15-35-23)27(33)34/h8,15,17-18,20-21,26H,1,7,9-14H2,2-6H3,(H,31,32)(H,33,34)
• InChIKey: XEVDYOAZVPAGTF-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.65
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(2-carboxyethyl)-1,3,12,17-tetramethyl-16-prop-1-en-2-yl-6-oxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-5(9),7,13-triene-8-carboxylic acid?

The IUPAC name of 17-(2-carboxyethyl)-1,3,12,17-tetramethyl-16-prop-1-en-2-yl-6-oxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-5(9),7,13-triene-8-carboxylic acid (CID 76511396) is 17-(2-carboxyethyl)-1,3,12,17-tetramethyl-16-prop-1-en-2-yl-6-oxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-5(9),7,13-triene-8-carboxylic acid.

What is the SMILES notation for 17-(2-carboxyethyl)-1,3,12,17-tetramethyl-16-prop-1-en-2-yl-6-oxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-5(9),7,13-triene-8-carboxylic acid?

The canonical SMILES for 17-(2-carboxyethyl)-1,3,12,17-tetramethyl-16-prop-1-en-2-yl-6-oxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-5(9),7,13-triene-8-carboxylic acid is C=C(C)C1CC=C2C(CCC3(C)C4C(C)Cc5occ(C(=O)O)c5C4CC23C)C1(C)CCC(=O)O.

What is the InChIKey of 17-(2-carboxyethyl)-1,3,12,17-tetramethyl-16-prop-1-en-2-yl-6-oxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-5(9),7,13-triene-8-carboxylic acid?

The InChIKey is XEVDYOAZVPAGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O5/c1-16(2)20-7-8-22-21(28(20,4)11-10-24(31)32)9-12-29(5)26-17(3)13-23-25(18(26)14-30(22,29)6)19(15-35-23)27(33)34/h8,15,17-18,20-21,26H,1,7,9-14H2,2-6H3,(H,31,32)(H,33,34).

What are the key properties of 17-(2-carboxyethyl)-1,3,12,17-tetramethyl-16-prop-1-en-2-yl-6-oxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-5(9),7,13-triene-8-carboxylic acid?

17-(2-carboxyethyl)-1,3,12,17-tetramethyl-16-prop-1-en-2-yl-6-oxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-5(9),7,13-triene-8-carboxylic acid has a molecular weight of 480.65 g/mol, XLogP of 7.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(2-carboxyethyl)-1,3,12,17-tetramethyl-16-prop-1-en-2-yl-6-oxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-5(9),7,13-triene-8-carboxylic acid is sourced from PubChem (CID 76511396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).