[(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

C24H33ClO4 — CID 88715520

IUPAC[(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
SMILESCCC(=O)O[C@]1(C(=O)CCl)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C24H33ClO4/c1-4-21(28)29-24(20(27)14-25)12-9-19-17-6-5-15-13-16(26)7-10-22(15,2)18(17)8-11-23(19,24)3/h8,15,17,19H,4-7,9-14H2,1-3H3/t15-,17-,19+,22+,23+,24+/m1/s1
InChIKeyYINXGAQLQAUBDN-RCXDNFRMSA-N
MW420.98 g/mol
LogP5.02
Rot. Bonds4

About [(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

[(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 (PubChem CID 88715520) has the molecular formula C24H33ClO4 and a molecular weight of 420.98 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID88715520
Molecular FormulaC24H33ClO4
Molecular Weight420.98 g/mol
Exact Mass420.21
IUPAC Name[(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
SMILESCCC(=O)O[C@]1(C(=O)CCl)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C24H33ClO4/c1-4-21(28)29-24(20(27)14-25)12-9-19-17-6-5-15-13-16(26)7-10-22(15,2)18(17)8-11-23(19,24)3/h8,15,17,19H,4-7,9-14H2,1-3H3/t15-,17-,19+,22+,23+,24+/m1/s1
InChIKeyYINXGAQLQAUBDN-RCXDNFRMSA-N
XLogP5.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.98
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
(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
[(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)-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 66657091
[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
[(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88826996
[(8S,9S,10R,11S,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 12881379
(8S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-2,10,13-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57083500
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(=O)O[C@]1(C(=O)CCl)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)C3=CC[C@@]21C.
What is the InChIKey of [(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?
The InChIKey is YINXGAQLQAUBDN-RCXDNFRMSA-N. The full InChI is InChI=1S/C24H33ClO4/c1-4-21(28)29-24(20(27)14-25)12-9-19-17-6-5-15-13-16(26)7-10-22(15,2)18(17)8-11-23(19,24)3/h8,15,17,19H,4-7,9-14H2,1-3H3/t15-,17-,19+,22+,23+,24+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 420.98 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 88715520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).