[(2R,3S)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-oxobutan-2-yl] acetate

C26H40O4 — CID 10982621

About [(2R,3S)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-oxobutan-2-yl] acetate

[(2R,3S)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-oxobutan-2-yl] acetate (PubChem CID 10982621) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is [(2R,3S)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-oxobutan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-oxobutan-2-yl] acetate
• PubChem CID: 10982621
• Molecular Formula: C26H40O4
• Molecular Weight: 416.60 g/mol
• Exact Mass: 416.29
• IUPAC Name: [(2R,3S)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-oxobutan-2-yl] acetate
• SMILES: CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)[C@H](C=O)OC(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H]3C[C@]312
• InChI: InChI=1S/C26H40O4/c1-15(22(14-27)30-16(2)28)19-6-7-20-18-12-23(29-5)26-13-17(26)8-11-25(26,4)21(18)9-10-24(19,20)3/h14-15,17-23H,6-13H2,1-5H3/t15-,17-,18-,19+,20-,21-,22-,23+,24+,25+,26-/m0/s1
• InChIKey: YWLFJOKOCNDGGB-ASWCRAMGSA-N
• XLogP: 5.04
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.60
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-oxobutan-2-yl] acetate?

The IUPAC name of [(2R,3S)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-oxobutan-2-yl] acetate (CID 10982621) is [(2R,3S)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-oxobutan-2-yl] acetate.

What is the SMILES notation for [(2R,3S)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-oxobutan-2-yl] acetate?

The canonical SMILES for [(2R,3S)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-oxobutan-2-yl] acetate is CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)[C@H](C=O)OC(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H]3C[C@]312.

What is the InChIKey of [(2R,3S)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-oxobutan-2-yl] acetate?

The InChIKey is YWLFJOKOCNDGGB-ASWCRAMGSA-N. The full InChI is InChI=1S/C26H40O4/c1-15(22(14-27)30-16(2)28)19-6-7-20-18-12-23(29-5)26-13-17(26)8-11-25(26,4)21(18)9-10-24(19,20)3/h14-15,17-23H,6-13H2,1-5H3/t15-,17-,18-,19+,20-,21-,22-,23+,24+,25+,26-/m0/s1.

What are the key properties of [(2R,3S)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-oxobutan-2-yl] acetate?

[(2R,3S)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-oxobutan-2-yl] acetate has a molecular weight of 416.60 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-oxobutan-2-yl] acetate is sourced from PubChem (CID 10982621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).