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

C25H40O3 — CID 99576103

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

[(2R)-2-[(1S,2R,5R,7R,8S,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] acetate (PubChem CID 99576103) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is [(2R)-2-[(1S,2R,5R,7R,8S,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] acetate.

Molecular Properties

• Compound Name: [(2R)-2-[(1S,2R,5R,7R,8S,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] acetate
• PubChem CID: 99576103
• Molecular Formula: C25H40O3
• Molecular Weight: 388.59 g/mol
• Exact Mass: 388.30
• IUPAC Name: [(2R)-2-[(1S,2R,5R,7R,8S,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] acetate
• SMILES: CO[C@H]1C[C@H]2[C@@H]3CC[C@H]([C@@H](C)COC(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@]312
• InChI: InChI=1S/C25H40O3/c1-15(14-28-16(2)26)19-6-7-20-18-12-22(27-5)25-13-17(25)8-11-24(25,4)21(18)9-10-23(19,20)3/h15,17-22H,6-14H2,1-5H3/t15-,17+,18-,19+,20-,21-,22-,23+,24+,25-/m0/s1
• InChIKey: OBXKFYVWKKLUHN-OTNUHZJMSA-N
• XLogP: 5.47
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.59
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of [(2R)-2-[(1S,2R,5R,7R,8S,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] acetate (CID 99576103) is [(2R)-2-[(1S,2R,5R,7R,8S,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] acetate.

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

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

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

The InChIKey is OBXKFYVWKKLUHN-OTNUHZJMSA-N. The full InChI is InChI=1S/C25H40O3/c1-15(14-28-16(2)26)19-6-7-20-18-12-22(27-5)25-13-17(25)8-11-24(25,4)21(18)9-10-23(19,20)3/h15,17-22H,6-14H2,1-5H3/t15-,17+,18-,19+,20-,21-,22-,23+,24+,25-/m0/s1.

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

[(2R)-2-[(1S,2R,5R,7R,8S,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] acetate has a molecular weight of 388.59 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(1S,2R,5R,7R,8S,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] acetate is sourced from PubChem (CID 99576103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).