[(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

C43H68O6 — CID 86720236

IUPAC[(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
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@]1(C(=O)COC(=O)CCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C43H68O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-40(47)49-43(38(45)32-48-39(46)21-6-2)30-27-37-35-24-23-33-31-34(44)25-28-41(33,3)36(35)26-29-42(37,43)4/h26,31,35,37H,5-25,27-30,32H2,1-4H3/t35-,37+,41+,42+,43+/m1/s1
InChIKeySBLRTYOUZCLHGV-XJVXQHHISA-N
MW681.01 g/mol
LogP10.89
Rot. Bonds22

About [(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

[(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 (PubChem CID 86720236) has the molecular formula C43H68O6 and a molecular weight of 681.01 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID86720236
Molecular FormulaC43H68O6
Molecular Weight681.01 g/mol
Exact Mass680.50
IUPAC Name[(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
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@]1(C(=O)COC(=O)CCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C43H68O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-40(47)49-43(38(45)32-48-39(46)21-6-2)30-27-37-35-24-23-33-31-34(44)25-28-41(33,3)36(35)26-29-42(37,43)4/h26,31,35,37H,5-25,27-30,32H2,1-4H3/t35-,37+,41+,42+,43+/m1/s1
InChIKeySBLRTYOUZCLHGV-XJVXQHHISA-N
XLogP10.89
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.01
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(8S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen carbonate
CID 70608098
[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
[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-oxo-2-[(10S,13S,16S,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate
CID 68642515
4-oxo-4-[2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid
CID 77431203
[(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-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-aminoacetate
CID 77430504
(10S,13S,17R)-17-[2-(4-aminobutoxy)acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89458780
[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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCCCCCCCC(=O)O[C@]1(C(=O)COC(=O)CCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C.
What is the InChIKey of [(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?
The InChIKey is SBLRTYOUZCLHGV-XJVXQHHISA-N. The full InChI is InChI=1S/C43H68O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-40(47)49-43(38(45)32-48-39(46)21-6-2)30-27-37-35-24-23-33-31-34(44)25-28-41(33,3)36(35)26-29-42(37,43)4/h26,31,35,37H,5-25,27-30,32H2,1-4H3/t35-,37+,41+,42+,43+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 681.01 g/mol, XLogP of 10.89, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 86720236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).