[2-[(8S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C26H32O6 — CID 12951814

IUPAC[2-[(8S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESC=C1C[C@@H]2C(=CC[C@@]3(C)[C@H]2CC[C@]3(OC(C)=O)C(=O)COC(C)=O)[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C26H32O6/c1-15-12-19-20(24(4)9-6-18(29)13-22(15)24)7-10-25(5)21(19)8-11-26(25,32-17(3)28)23(30)14-31-16(2)27/h7,13,19,21H,1,6,8-12,14H2,2-5H3/t19-,21+,24-,25+,26+/m1/s1
InChIKeyBWEIOIHHZANQNT-ZLTUBLNUSA-N
MW440.54 g/mol
LogP4.04
Rot. Bonds4

About [2-[(8S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(8S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 12951814) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is [2-[(8S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(8S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID12951814
Molecular FormulaC26H32O6
Molecular Weight440.54 g/mol
Exact Mass440.22
IUPAC Name[2-[(8S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESC=C1C[C@@H]2C(=CC[C@@]3(C)[C@H]2CC[C@]3(OC(C)=O)C(=O)COC(C)=O)[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C26H32O6/c1-15-12-19-20(24(4)9-6-18(29)13-22(15)24)7-10-25(5)21(19)8-11-26(25,32-17(3)28)23(30)14-31-16(2)27/h7,13,19,21H,1,6,8-12,14H2,2-5H3/t19-,21+,24-,25+,26+/m1/s1
InChIKeyBWEIOIHHZANQNT-ZLTUBLNUSA-N
XLogP4.04
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(8S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[(8S,10S,13S,14S,17S)-17-(2-iodoacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 88694563
[(8S,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-iodobenzoate
CID 22815221
[2-[(8S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125125699
[2-[(13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 149430130
[(10R,13S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 25154465
[(8S,10R,13S,14S,17R)-3-acetyloxy-17-(2-acetyloxyacetyl)-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 156597028
[2-oxo-2-(4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,15-dienyl)ethyl] acetate
CID 123963536
[(8S,10S,13S,14S,17R)-17-(2-butanoyloxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] octadecanoate
CID 86720236
[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
[(8S,10S,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 11704352
[(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 12951781
[2-[(8S,10S,13S,14S,17R)-17-acetyloxy-9-bromo-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 90473350

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(8S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 12951814) is [2-[(8S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(8S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(8S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is C=C1C[C@@H]2C(=CC[C@@]3(C)[C@H]2CC[C@]3(OC(C)=O)C(=O)COC(C)=O)[C@@]2(C)CCC(=O)C=C12.
What is the InChIKey of [2-[(8S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is BWEIOIHHZANQNT-ZLTUBLNUSA-N. The full InChI is InChI=1S/C26H32O6/c1-15-12-19-20(24(4)9-6-18(29)13-22(15)24)7-10-25(5)21(19)8-11-26(25,32-17(3)28)23(30)14-31-16(2)27/h7,13,19,21H,1,6,8-12,14H2,2-5H3/t19-,21+,24-,25+,26+/m1/s1.
What are the key properties of [2-[(8S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(8S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 440.54 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 12951814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).