[(4aS,4bR,8R,8aR,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate

C22H34O3 — CID 11405267

IUPAC[(4aS,4bR,8R,8aR,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate
SMILESC=CC1=C(C)[C@@H]2C[C@@H](OC(C)=O)[C@H]3[C@](C)(CO)CCC[C@]3(C)[C@H]2CC1
InChIInChI=1S/C22H34O3/c1-6-16-8-9-18-17(14(16)2)12-19(25-15(3)24)20-21(4,13-23)10-7-11-22(18,20)5/h6,17-20,23H,1,7-13H2,2-5H3/t17-,18-,19+,20-,21-,22+/m0/s1
InChIKeyXPBOSVHDPKPTRS-KINXCBNHSA-N
MW346.51 g/mol
LogP4.66
Rot. Bonds3

About [(4aS,4bR,8R,8aR,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate

[(4aS,4bR,8R,8aR,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate (PubChem CID 11405267) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [(4aS,4bR,8R,8aR,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate.

Molecular Properties

Compound Name[(4aS,4bR,8R,8aR,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate
PubChem CID11405267
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[(4aS,4bR,8R,8aR,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate
SMILESC=CC1=C(C)[C@@H]2C[C@@H](OC(C)=O)[C@H]3[C@](C)(CO)CCC[C@]3(C)[C@H]2CC1
InChIInChI=1S/C22H34O3/c1-6-16-8-9-18-17(14(16)2)12-19(25-15(3)24)20-21(4,13-23)10-7-11-22(18,20)5/h6,17-20,23H,1,7-13H2,2-5H3/t17-,18-,19+,20-,21-,22+/m0/s1
InChIKeyXPBOSVHDPKPTRS-KINXCBNHSA-N
XLogP4.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4aS,4bR,8R,8aR,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4aS,4bR,8R,8aR,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate?
The IUPAC name of [(4aS,4bR,8R,8aR,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate (CID 11405267) is [(4aS,4bR,8R,8aR,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate.
What is the SMILES notation for [(4aS,4bR,8R,8aR,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate?
The canonical SMILES for [(4aS,4bR,8R,8aR,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate is C=CC1=C(C)[C@@H]2C[C@@H](OC(C)=O)[C@H]3[C@](C)(CO)CCC[C@]3(C)[C@H]2CC1.
What is the InChIKey of [(4aS,4bR,8R,8aR,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate?
The InChIKey is XPBOSVHDPKPTRS-KINXCBNHSA-N. The full InChI is InChI=1S/C22H34O3/c1-6-16-8-9-18-17(14(16)2)12-19(25-15(3)24)20-21(4,13-23)10-7-11-22(18,20)5/h6,17-20,23H,1,7-13H2,2-5H3/t17-,18-,19+,20-,21-,22+/m0/s1.
What are the key properties of [(4aS,4bR,8R,8aR,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate?
[(4aS,4bR,8R,8aR,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate has a molecular weight of 346.51 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,4bR,8R,8aR,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate is sourced from PubChem (CID 11405267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).