[2-acetyloxy-2-[8-(acetyloxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethyl] acetate

C26H40O6 — CID 162886798

IUPAC[2-acetyloxy-2-[8-(acetyloxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C1(C)CCC2(C)C(CC=C3C2CCCC3(C)COC(C)=O)C1
InChIInChI=1S/C26H40O6/c1-17(27)30-15-23(32-19(3)29)24(4)12-13-26(6)20(14-24)9-10-21-22(26)8-7-11-25(21,5)16-31-18(2)28/h10,20,22-23H,7-9,11-16H2,1-6H3
InChIKeyKFYQDQNPKJSSMV-UHFFFAOYSA-N
MW448.60 g/mol
LogP4.99
Rot. Bonds6

About [2-acetyloxy-2-[8-(acetyloxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethyl] acetate

[2-acetyloxy-2-[8-(acetyloxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethyl] acetate (PubChem CID 162886798) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is [2-acetyloxy-2-[8-(acetyloxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-2-[8-(acetyloxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethyl] acetate
PubChem CID162886798
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name[2-acetyloxy-2-[8-(acetyloxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C1(C)CCC2(C)C(CC=C3C2CCCC3(C)COC(C)=O)C1
InChIInChI=1S/C26H40O6/c1-17(27)30-15-23(32-19(3)29)24(4)12-13-26(6)20(14-24)9-10-21-22(26)8-7-11-25(21,5)16-31-18(2)28/h10,20,22-23H,7-9,11-16H2,1-6H3
InChIKeyKFYQDQNPKJSSMV-UHFFFAOYSA-N
XLogP4.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-acetyloxy-2-[8-(acetyloxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethyl] 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

[7-(1,2-dihydroxyethyl)-1-(hydroxymethyl)-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-2-yl] acetate
CID 14395502
[3-acetyloxy-5-[(7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl)methoxy]-4-hydroxyoxolan-2-yl]methyl acetate
CID 72984353
[(1R,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol
CID 172883439
(1S)-1-[(2S,4aS,4bR,7S,8S,10aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol
CID 162898290
(2-acetyloxy-3-hydroxypropyl) 3-methyl-5-(1,5,5-trimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)pentanoate
CID 163125305
[2-acetyloxy-2-(17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl] acetate
CID 4168202
[(3R,5aR,8R,10aS,10bR)-8-ethenyl-3,8,10a-trimethyl-2,5,5a,6,7,9,10,10b-octahydro-1H-cyclohepta[e]inden-3-yl]methanol
CID 101449335
[2-hydroxy-3-(3-methyl-3-propan-2-ylcyclohexyl)oxypropyl] acetate
CID 91482253
[(3R)-1-(acetyloxymethyl)-3-methylcyclohexyl]methyl acetate
CID 168973953
2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl acetate
CID 71098684
ethyl 2-[(1R,5S)-5-acetyloxy-4-methylcyclohex-3-en-1-yl]-2-methylcyclopropane-1-carboxylate
CID 167244113
[(1R,2R)-2-methyl-1-phenylcyclopentyl]methyl acetate
CID 102001590

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-2-[8-(acetyloxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethyl] acetate?
The IUPAC name of [2-acetyloxy-2-[8-(acetyloxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethyl] acetate (CID 162886798) is [2-acetyloxy-2-[8-(acetyloxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethyl] acetate.
What is the SMILES notation for [2-acetyloxy-2-[8-(acetyloxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethyl] acetate?
The canonical SMILES for [2-acetyloxy-2-[8-(acetyloxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethyl] acetate is CC(=O)OCC(OC(C)=O)C1(C)CCC2(C)C(CC=C3C2CCCC3(C)COC(C)=O)C1.
What is the InChIKey of [2-acetyloxy-2-[8-(acetyloxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethyl] acetate?
The InChIKey is KFYQDQNPKJSSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O6/c1-17(27)30-15-23(32-19(3)29)24(4)12-13-26(6)20(14-24)9-10-21-22(26)8-7-11-25(21,5)16-31-18(2)28/h10,20,22-23H,7-9,11-16H2,1-6H3.
What are the key properties of [2-acetyloxy-2-[8-(acetyloxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethyl] acetate?
[2-acetyloxy-2-[8-(acetyloxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethyl] acetate has a molecular weight of 448.60 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-2-[8-(acetyloxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethyl] acetate is sourced from PubChem (CID 162886798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).