[2-[(7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

C28H39ClO7 — CID 22802062

IUPAC[2-[(7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)[C@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3Cl
InChIInChI=1S/C28H39ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h11,15,18-20,24-25,31H,6-10,12-14H2,1-5H3/t15-,18-,19+,20-,24+,25-,26-,27-,28+/m0/s1
InChIKeyOQBNTQXPLWCISJ-AXPKVCQSSA-N
MW523.07 g/mol
LogP4.17
Rot. Bonds6

About [2-[(7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

[2-[(7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate (PubChem CID 22802062) has the molecular formula C28H39ClO7 and a molecular weight of 523.07 g/mol. Its IUPAC name is [2-[(7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-[(7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
PubChem CID22802062
Molecular FormulaC28H39ClO7
Molecular Weight523.07 g/mol
Exact Mass522.24
IUPAC Name[2-[(7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)[C@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3Cl
InChIInChI=1S/C28H39ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h11,15,18-20,24-25,31H,6-10,12-14H2,1-5H3/t15-,18-,19+,20-,24+,25-,26-,27-,28+/m0/s1
InChIKeyOQBNTQXPLWCISJ-AXPKVCQSSA-N
XLogP4.17
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.07
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate with MolForge

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Related Compounds

[(8S,9S,10R,13S,14S,17R)-7-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70626735
[(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate
CID 70626700
[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-7-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 22802000
[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-7-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanoate
CID 22802002
[2-[(7R,8S,9S,10S,11S,13S,14S,16R,17R)-2-bromo-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 76970584
[(8S,9S,10R,13S,14S,17R)-7-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 70625934
[2-[(3Z,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-11-hydroxy-3-hydroxyimino-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 59810272
[2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-6-[(4-ethylphenyl)methyl]-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate
CID 89220051
[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-2-acetyloxy-17-(2-acetyloxyacetyl)-7-chloro-1-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70615721
[2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-enoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate
CID 89139768
[2-[(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 70503996
[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-7-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 22805977

Frequently Asked Questions

What is the IUPAC name of [2-[(7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
The IUPAC name of [2-[(7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate (CID 22802062) is [2-[(7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate.
What is the SMILES notation for [2-[(7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
The canonical SMILES for [2-[(7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate is CCC(=O)OCC(=O)[C@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3Cl.
What is the InChIKey of [2-[(7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
The InChIKey is OQBNTQXPLWCISJ-AXPKVCQSSA-N. The full InChI is InChI=1S/C28H39ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h11,15,18-20,24-25,31H,6-10,12-14H2,1-5H3/t15-,18-,19+,20-,24+,25-,26-,27-,28+/m0/s1.
What are the key properties of [2-[(7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
[2-[(7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate has a molecular weight of 523.07 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate is sourced from PubChem (CID 22802062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).