4-[(1S,8R,9S,10R,17R)-1,10,17-trimethyl-3-oxo-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl acetate

C26H38O3 — CID 18634547

IUPAC4-[(1S,8R,9S,10R,17R)-1,10,17-trimethyl-3-oxo-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl acetate
SMILESCC(=O)OCCCC[C@]1(C)CCC2=C1CC[C@H]1[C@H]2CCC2=CC(=O)C[C@H](C)[C@@]21C
InChIInChI=1S/C26H38O3/c1-17-15-20(28)16-19-7-8-21-22-11-13-25(3,12-5-6-14-29-18(2)27)23(22)9-10-24(21)26(17,19)4/h16-17,21,24H,5-15H2,1-4H3/t17-,21-,24-,25+,26-/m0/s1
InChIKeyRBZIBILWMVRGLZ-LVYUVYJESA-N
MW398.59 g/mol
LogP6.18
Rot. Bonds5

About 4-[(1S,8R,9S,10R,17R)-1,10,17-trimethyl-3-oxo-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl acetate

4-[(1S,8R,9S,10R,17R)-1,10,17-trimethyl-3-oxo-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl acetate (PubChem CID 18634547) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is 4-[(1S,8R,9S,10R,17R)-1,10,17-trimethyl-3-oxo-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl acetate.

Molecular Properties

Compound Name4-[(1S,8R,9S,10R,17R)-1,10,17-trimethyl-3-oxo-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl acetate
PubChem CID18634547
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Name4-[(1S,8R,9S,10R,17R)-1,10,17-trimethyl-3-oxo-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl acetate
SMILESCC(=O)OCCCC[C@]1(C)CCC2=C1CC[C@H]1[C@H]2CCC2=CC(=O)C[C@H](C)[C@@]21C
InChIInChI=1S/C26H38O3/c1-17-15-20(28)16-19-7-8-21-22-11-13-25(3,12-5-6-14-29-18(2)27)23(22)9-10-24(21)26(17,19)4/h16-17,21,24H,5-15H2,1-4H3/t17-,21-,24-,25+,26-/m0/s1
InChIKeyRBZIBILWMVRGLZ-LVYUVYJESA-N
XLogP6.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(1S,8R,9S,10R,17R)-1,10,17-trimethyl-3-oxo-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl acetate with MolForge

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Related Compounds

(8R,9S,10R,17S)-17-(hydroxymethyl)-10,17-dimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 171379805
(8R,9S,10R)-17-(hydroxymethyl)-10,17-dimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 171379801
[(1R,8R,9S,10S,13S,14S)-1,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70585072
(1aR,7aR,7bS)-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one
CID 154790916
(1R,8R,9R,10R,13S,14R,17Z)-1,10,13-trimethyl-17-[(Z)-[(1S,8S,9R,10R,13S,14R)-1,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125113324
[2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 59271735
17-ethyl-17-methyl-2,6,7,8,9,10,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 4041992
[(8R,9S,10R,13S,14S,17R)-17-acetyl-1,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate
CID 70495207
5-hydroxy-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 68964317
[(8R,9R,10S,13S,14S)-7,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70628871
(1R,7R,8R,9S,10R,13S,14S)-7-(fluoromethyl)-1,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 57002997
(10R,13S,17S)-17-acetyl-1,10,13-trimethyl-11-methylidene-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89044750

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,8R,9S,10R,17R)-1,10,17-trimethyl-3-oxo-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl acetate?
The IUPAC name of 4-[(1S,8R,9S,10R,17R)-1,10,17-trimethyl-3-oxo-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl acetate (CID 18634547) is 4-[(1S,8R,9S,10R,17R)-1,10,17-trimethyl-3-oxo-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl acetate.
What is the SMILES notation for 4-[(1S,8R,9S,10R,17R)-1,10,17-trimethyl-3-oxo-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl acetate?
The canonical SMILES for 4-[(1S,8R,9S,10R,17R)-1,10,17-trimethyl-3-oxo-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl acetate is CC(=O)OCCCC[C@]1(C)CCC2=C1CC[C@H]1[C@H]2CCC2=CC(=O)C[C@H](C)[C@@]21C.
What is the InChIKey of 4-[(1S,8R,9S,10R,17R)-1,10,17-trimethyl-3-oxo-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl acetate?
The InChIKey is RBZIBILWMVRGLZ-LVYUVYJESA-N. The full InChI is InChI=1S/C26H38O3/c1-17-15-20(28)16-19-7-8-21-22-11-13-25(3,12-5-6-14-29-18(2)27)23(22)9-10-24(21)26(17,19)4/h16-17,21,24H,5-15H2,1-4H3/t17-,21-,24-,25+,26-/m0/s1.
What are the key properties of 4-[(1S,8R,9S,10R,17R)-1,10,17-trimethyl-3-oxo-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl acetate?
4-[(1S,8R,9S,10R,17R)-1,10,17-trimethyl-3-oxo-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl acetate has a molecular weight of 398.59 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,8R,9S,10R,17R)-1,10,17-trimethyl-3-oxo-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl acetate is sourced from PubChem (CID 18634547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).