(E,2S,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylhept-4-enoic acid

C28H44O3 — CID 23583065

About (E,2S,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylhept-4-enoic acid

(E,2S,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylhept-4-enoic acid (PubChem CID 23583065) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is (E,2S,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylhept-4-enoic acid.

Molecular Properties

• Compound Name: (E,2S,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylhept-4-enoic acid
• PubChem CID: 23583065
• Molecular Formula: C28H44O3
• Molecular Weight: 428.66 g/mol
• Exact Mass: 428.33
• IUPAC Name: (E,2S,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylhept-4-enoic acid
• SMILES: CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)/C=C/C[C@H](C)C(=O)O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@]312
• InChI: InChI=1S/C28H44O3/c1-17(7-6-8-18(2)25(29)30)21-9-10-22-20-15-24(31-5)28-16-19(28)11-14-27(28,4)23(20)12-13-26(21,22)3/h6-7,17-24H,8-16H2,1-5H3,(H,29,30)/b7-6+/t17-,18+,19-,20+,21-,22+,23+,24-,26-,27-,28+/m1/s1
• InChIKey: LKFQHALRSXGIIC-RRSQTIBNSA-N
• XLogP: 6.57
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.66
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,2S,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylhept-4-enoic acid?

The IUPAC name of (E,2S,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylhept-4-enoic acid (CID 23583065) is (E,2S,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylhept-4-enoic acid.

What is the SMILES notation for (E,2S,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylhept-4-enoic acid?

The canonical SMILES for (E,2S,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylhept-4-enoic acid is CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)/C=C/C[C@H](C)C(=O)O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@]312.

What is the InChIKey of (E,2S,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylhept-4-enoic acid?

The InChIKey is LKFQHALRSXGIIC-RRSQTIBNSA-N. The full InChI is InChI=1S/C28H44O3/c1-17(7-6-8-18(2)25(29)30)21-9-10-22-20-15-24(31-5)28-16-19(28)11-14-27(28,4)23(20)12-13-26(21,22)3/h6-7,17-24H,8-16H2,1-5H3,(H,29,30)/b7-6+/t17-,18+,19-,20+,21-,22+,23+,24-,26-,27-,28+/m1/s1.

What are the key properties of (E,2S,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylhept-4-enoic acid?

(E,2S,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylhept-4-enoic acid has a molecular weight of 428.66 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylhept-4-enoic acid is sourced from PubChem (CID 23583065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).