[(2S,4S,4aS,4bR,5S,7S,10aR)-4,5-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-10-oxo-3,4,4b,5,6,7,8,10a-octahydro-2H-phenanthren-2-yl] acetate

C22H32O6 — CID 11111974

IUPAC[(2S,4S,4aS,4bR,5S,7S,10aR)-4,5-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-10-oxo-3,4,4b,5,6,7,8,10a-octahydro-2H-phenanthren-2-yl] acetate
SMILESC=C(CO)[C@H]1CC2=CC(=O)[C@@H]3C(C)(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]3(C)[C@@H]2[C@@H](O)C1
InChIInChI=1S/C22H32O6/c1-11(10-23)13-6-14-8-16(26)20-21(3,4)18(28-12(2)24)9-17(27)22(20,5)19(14)15(25)7-13/h8,13,15,17-20,23,25,27H,1,6-7,9-10H2,2-5H3/t13-,15-,17-,18-,19-,20+,22-/m0/s1
InChIKeyKBEDCYPLRWEKQT-CMHWJLCHSA-N
MW392.49 g/mol
LogP1.78
Rot. Bonds3

About [(2S,4S,4aS,4bR,5S,7S,10aR)-4,5-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-10-oxo-3,4,4b,5,6,7,8,10a-octahydro-2H-phenanthren-2-yl] acetate

[(2S,4S,4aS,4bR,5S,7S,10aR)-4,5-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-10-oxo-3,4,4b,5,6,7,8,10a-octahydro-2H-phenanthren-2-yl] acetate (PubChem CID 11111974) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is [(2S,4S,4aS,4bR,5S,7S,10aR)-4,5-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-10-oxo-3,4,4b,5,6,7,8,10a-octahydro-2H-phenanthren-2-yl] acetate.

Molecular Properties

Compound Name[(2S,4S,4aS,4bR,5S,7S,10aR)-4,5-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-10-oxo-3,4,4b,5,6,7,8,10a-octahydro-2H-phenanthren-2-yl] acetate
PubChem CID11111974
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name[(2S,4S,4aS,4bR,5S,7S,10aR)-4,5-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-10-oxo-3,4,4b,5,6,7,8,10a-octahydro-2H-phenanthren-2-yl] acetate
SMILESC=C(CO)[C@H]1CC2=CC(=O)[C@@H]3C(C)(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]3(C)[C@@H]2[C@@H](O)C1
InChIInChI=1S/C22H32O6/c1-11(10-23)13-6-14-8-16(26)20-21(3,4)18(28-12(2)24)9-17(27)22(20,5)19(14)15(25)7-13/h8,13,15,17-20,23,25,27H,1,6-7,9-10H2,2-5H3/t13-,15-,17-,18-,19-,20+,22-/m0/s1
InChIKeyKBEDCYPLRWEKQT-CMHWJLCHSA-N
XLogP1.78
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,4S,4aS,4bR,5S,7S,10aR)-4,5-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-10-oxo-3,4,4b,5,6,7,8,10a-octahydro-2H-phenanthren-2-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

Related Compounds

[(1R,2S,6R,7R,9S,10S,12R,13S,18S)-5-acetyl-7-hydroxy-1,13,17,17-tetramethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate
CID 122218813
12-Deacetyl-12-epi-19-deoxyscalarin
CID 10572244
[(1R,2S,6R,7R,9S,10S,12R,13S,17S,18S)-5-acetyl-17-ethyl-7-hydroxy-1,13,17-trimethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate
CID 16680049
[(4aR,4bS,6S,6aS,7R,10aS,10bR,12aS)-8-acetyl-7-formyl-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
CID 23424928
Shikoccin
CID 327536
Flabelliferin B
CID 66554038
1,2,12,20-Tetrahydroxypicras-3-ene-11,16-dione
CID 122723
12-O-deacetyl-12-epi-19-deoxy-21-hydroxyscalarin
CID 24178658
6Alpha,8Alpha-Dihydroxy-23-Oxo-Labd-13(14),17-Dien-16(R),19-Olide
CID 44157594
6Alpha,8Alpha-Dihydroxy-23-Carbossi-Labd-13(14),17-Dien-16,19-Olide
CID 44583370
Aquilarabietic Acid A
CID 71578076
[(1R,2S,6R,7S,9S,10S,12R,13S,18S)-5-acetyl-7-hydroxy-1,13,17,17-tetramethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate
CID 122218814

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,4aS,4bR,5S,7S,10aR)-4,5-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-10-oxo-3,4,4b,5,6,7,8,10a-octahydro-2H-phenanthren-2-yl] acetate?
The IUPAC name of [(2S,4S,4aS,4bR,5S,7S,10aR)-4,5-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-10-oxo-3,4,4b,5,6,7,8,10a-octahydro-2H-phenanthren-2-yl] acetate (CID 11111974) is [(2S,4S,4aS,4bR,5S,7S,10aR)-4,5-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-10-oxo-3,4,4b,5,6,7,8,10a-octahydro-2H-phenanthren-2-yl] acetate.
What is the SMILES notation for [(2S,4S,4aS,4bR,5S,7S,10aR)-4,5-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-10-oxo-3,4,4b,5,6,7,8,10a-octahydro-2H-phenanthren-2-yl] acetate?
The canonical SMILES for [(2S,4S,4aS,4bR,5S,7S,10aR)-4,5-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-10-oxo-3,4,4b,5,6,7,8,10a-octahydro-2H-phenanthren-2-yl] acetate is C=C(CO)[C@H]1CC2=CC(=O)[C@@H]3C(C)(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]3(C)[C@@H]2[C@@H](O)C1.
What is the InChIKey of [(2S,4S,4aS,4bR,5S,7S,10aR)-4,5-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-10-oxo-3,4,4b,5,6,7,8,10a-octahydro-2H-phenanthren-2-yl] acetate?
The InChIKey is KBEDCYPLRWEKQT-CMHWJLCHSA-N. The full InChI is InChI=1S/C22H32O6/c1-11(10-23)13-6-14-8-16(26)20-21(3,4)18(28-12(2)24)9-17(27)22(20,5)19(14)15(25)7-13/h8,13,15,17-20,23,25,27H,1,6-7,9-10H2,2-5H3/t13-,15-,17-,18-,19-,20+,22-/m0/s1.
What are the key properties of [(2S,4S,4aS,4bR,5S,7S,10aR)-4,5-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-10-oxo-3,4,4b,5,6,7,8,10a-octahydro-2H-phenanthren-2-yl] acetate?
[(2S,4S,4aS,4bR,5S,7S,10aR)-4,5-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-10-oxo-3,4,4b,5,6,7,8,10a-octahydro-2H-phenanthren-2-yl] acetate has a molecular weight of 392.49 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,4aS,4bR,5S,7S,10aR)-4,5-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-10-oxo-3,4,4b,5,6,7,8,10a-octahydro-2H-phenanthren-2-yl] acetate is sourced from PubChem (CID 11111974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).