[(1R,2S,4S,6S,7S,10S,11R,17R)-17-methoxy-7,11-dimethyl-6-hexacyclo[8.8.0.02,4.02,7.011,16.014,16]octadecanyl] acetate

C23H34O3 — CID 70007960

IUPAC[(1R,2S,4S,6S,7S,10S,11R,17R)-17-methoxy-7,11-dimethyl-6-hexacyclo[8.8.0.02,4.02,7.011,16.014,16]octadecanyl] acetate
SMILESCO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](OC(C)=O)C[C@@H]4C[C@]423)[C@@]2(C)CCC3CC312
InChIInChI=1S/C23H34O3/c1-13(24)26-18-9-15-12-22(15)17-10-19(25-4)23-11-14(23)5-7-20(23,2)16(17)6-8-21(18,22)3/h14-19H,5-12H2,1-4H3/t14?,15-,16+,17-,18+,19-,20-,21-,22+,23?/m1/s1
InChIKeyNNVXQAVSQDMNRW-RNXJLLFNSA-N
MW358.52 g/mol
LogP4.59
Rot. Bonds2

About [(1R,2S,4S,6S,7S,10S,11R,17R)-17-methoxy-7,11-dimethyl-6-hexacyclo[8.8.0.02,4.02,7.011,16.014,16]octadecanyl] acetate

[(1R,2S,4S,6S,7S,10S,11R,17R)-17-methoxy-7,11-dimethyl-6-hexacyclo[8.8.0.02,4.02,7.011,16.014,16]octadecanyl] acetate (PubChem CID 70007960) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is [(1R,2S,4S,6S,7S,10S,11R,17R)-17-methoxy-7,11-dimethyl-6-hexacyclo[8.8.0.02,4.02,7.011,16.014,16]octadecanyl] acetate.

Molecular Properties

Compound Name[(1R,2S,4S,6S,7S,10S,11R,17R)-17-methoxy-7,11-dimethyl-6-hexacyclo[8.8.0.02,4.02,7.011,16.014,16]octadecanyl] acetate
PubChem CID70007960
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name[(1R,2S,4S,6S,7S,10S,11R,17R)-17-methoxy-7,11-dimethyl-6-hexacyclo[8.8.0.02,4.02,7.011,16.014,16]octadecanyl] acetate
SMILESCO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](OC(C)=O)C[C@@H]4C[C@]423)[C@@]2(C)CCC3CC312
InChIInChI=1S/C23H34O3/c1-13(24)26-18-9-15-12-22(15)17-10-19(25-4)23-11-14(23)5-7-20(23,2)16(17)6-8-21(18,22)3/h14-19H,5-12H2,1-4H3/t14?,15-,16+,17-,18+,19-,20-,21-,22+,23?/m1/s1
InChIKeyNNVXQAVSQDMNRW-RNXJLLFNSA-N
XLogP4.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,2S,4S,6S,7S,10S,11R,17R)-17-methoxy-7,11-dimethyl-6-hexacyclo[8.8.0.02,4.02,7.011,16.014,16]octadecanyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,6S,7S,10S,11R,17R)-17-methoxy-7,11-dimethyl-6-hexacyclo[8.8.0.02,4.02,7.011,16.014,16]octadecanyl] acetate?
The IUPAC name of [(1R,2S,4S,6S,7S,10S,11R,17R)-17-methoxy-7,11-dimethyl-6-hexacyclo[8.8.0.02,4.02,7.011,16.014,16]octadecanyl] acetate (CID 70007960) is [(1R,2S,4S,6S,7S,10S,11R,17R)-17-methoxy-7,11-dimethyl-6-hexacyclo[8.8.0.02,4.02,7.011,16.014,16]octadecanyl] acetate.
What is the SMILES notation for [(1R,2S,4S,6S,7S,10S,11R,17R)-17-methoxy-7,11-dimethyl-6-hexacyclo[8.8.0.02,4.02,7.011,16.014,16]octadecanyl] acetate?
The canonical SMILES for [(1R,2S,4S,6S,7S,10S,11R,17R)-17-methoxy-7,11-dimethyl-6-hexacyclo[8.8.0.02,4.02,7.011,16.014,16]octadecanyl] acetate is CO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](OC(C)=O)C[C@@H]4C[C@]423)[C@@]2(C)CCC3CC312.
What is the InChIKey of [(1R,2S,4S,6S,7S,10S,11R,17R)-17-methoxy-7,11-dimethyl-6-hexacyclo[8.8.0.02,4.02,7.011,16.014,16]octadecanyl] acetate?
The InChIKey is NNVXQAVSQDMNRW-RNXJLLFNSA-N. The full InChI is InChI=1S/C23H34O3/c1-13(24)26-18-9-15-12-22(15)17-10-19(25-4)23-11-14(23)5-7-20(23,2)16(17)6-8-21(18,22)3/h14-19H,5-12H2,1-4H3/t14?,15-,16+,17-,18+,19-,20-,21-,22+,23?/m1/s1.
What are the key properties of [(1R,2S,4S,6S,7S,10S,11R,17R)-17-methoxy-7,11-dimethyl-6-hexacyclo[8.8.0.02,4.02,7.011,16.014,16]octadecanyl] acetate?
[(1R,2S,4S,6S,7S,10S,11R,17R)-17-methoxy-7,11-dimethyl-6-hexacyclo[8.8.0.02,4.02,7.011,16.014,16]octadecanyl] acetate has a molecular weight of 358.52 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,6S,7S,10S,11R,17R)-17-methoxy-7,11-dimethyl-6-hexacyclo[8.8.0.02,4.02,7.011,16.014,16]octadecanyl] acetate is sourced from PubChem (CID 70007960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).