(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-methylheptanoic acid

C28H46O3 — CID 23583066

About (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-methylheptanoic acid

(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-methylheptanoic acid (PubChem CID 23583066) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is (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-methylheptanoic acid.

Molecular Properties

• Compound Name: (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-methylheptanoic acid
• PubChem CID: 23583066
• Molecular Formula: C28H46O3
• Molecular Weight: 430.67 g/mol
• Exact Mass: 430.34
• IUPAC Name: (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-methylheptanoic acid
• SMILES: CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC[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/C28H46O3/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/h17-24H,6-16H2,1-5H3,(H,29,30)/t17-,18+,19-,20+,21-,22+,23+,24-,26-,27-,28+/m1/s1
• InChIKey: LJAIUWYILFGOMC-ZBYHRBPRSA-N
• XLogP: 6.80
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.67
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (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-methylheptanoic acid?

The IUPAC name of (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-methylheptanoic acid (CID 23583066) is (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-methylheptanoic acid.

What is the SMILES notation for (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-methylheptanoic acid?

The canonical SMILES for (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-methylheptanoic acid is CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC[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 (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-methylheptanoic acid?

The InChIKey is LJAIUWYILFGOMC-ZBYHRBPRSA-N. The full InChI is InChI=1S/C28H46O3/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/h17-24H,6-16H2,1-5H3,(H,29,30)/t17-,18+,19-,20+,21-,22+,23+,24-,26-,27-,28+/m1/s1.

What are the key properties of (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-methylheptanoic acid?

(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-methylheptanoic acid has a molecular weight of 430.67 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (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-methylheptanoic acid is sourced from PubChem (CID 23583066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).