[(5S,8S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate

C25H36O5 — CID 70502637

IUPAC[(5S,8S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C25H36O5/c1-5-22(29)30-25(21(28)14-26)15(2)12-20-18-7-6-16-13-17(27)8-10-23(16,3)19(18)9-11-24(20,25)4/h9,15-16,18,20,26H,5-8,10-14H2,1-4H3/t15-,16+,18-,20+,23+,24+,25-/m1/s1
InChIKeyTXTMXVKZEYXSSQ-KEYPLCNQSA-N
MW416.56 g/mol
LogP4.02
Rot. Bonds4

About [(5S,8S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate

[(5S,8S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 70502637) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is [(5S,8S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

Compound Name[(5S,8S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
PubChem CID70502637
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name[(5S,8S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C25H36O5/c1-5-22(29)30-25(21(28)14-26)15(2)12-20-18-7-6-16-13-17(27)8-10-23(16,3)19(18)9-11-24(20,25)4/h9,15-16,18,20,26H,5-8,10-14H2,1-4H3/t15-,16+,18-,20+,23+,24+,25-/m1/s1
InChIKeyTXTMXVKZEYXSSQ-KEYPLCNQSA-N
XLogP4.02
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(5S,8S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate with MolForge

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Related Compounds

[(5S,8S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 70503067
[(8S,10S,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70503116
[(5S,8S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70503112
[(5R,8S,10S,13S,14S,17R)-17-(2-chloroacetyl)-10,13-dimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88715520
[(8S,10S,13S,14S,16S,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70502630
[2-[(5R,8S,10S,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70503466
[2-[(5S,10S,13S,16R,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 135638962
[(5S,8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 70502561
[17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate
CID 139600594
(5S,8S,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125125635
[(5R,8S,9R,10S,11S,13S,14S,16S,17R)-9,11-dichloro-17-(2-chloroacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 12848867
[(5R,8S,9R,10S,13S,14S,16S,17S)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88715125

Frequently Asked Questions

What is the IUPAC name of [(5S,8S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate?
The IUPAC name of [(5S,8S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate (CID 70502637) is [(5S,8S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate.
What is the SMILES notation for [(5S,8S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate?
The canonical SMILES for [(5S,8S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)O[C@@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)C3=CC[C@@]21C.
What is the InChIKey of [(5S,8S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate?
The InChIKey is TXTMXVKZEYXSSQ-KEYPLCNQSA-N. The full InChI is InChI=1S/C25H36O5/c1-5-22(29)30-25(21(28)14-26)15(2)12-20-18-7-6-16-13-17(27)8-10-23(16,3)19(18)9-11-24(20,25)4/h9,15-16,18,20,26H,5-8,10-14H2,1-4H3/t15-,16+,18-,20+,23+,24+,25-/m1/s1.
What are the key properties of [(5S,8S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate?
[(5S,8S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 416.56 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,8S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 70502637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).