[(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

C26H35ClO6 — CID 70363793

IUPAC[(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@]1(C(=O)CO)C(C)C[C@H]2[C@@H]3CC(C)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)C(O)C[C@@]21C
InChIInChI=1S/C26H35ClO6/c1-6-22(32)33-26(21(31)13-28)15(3)10-18-19-9-14(2)17-11-16(29)7-8-23(17,4)25(19,27)20(30)12-24(18,26)5/h7-8,11,14-15,18-20,28,30H,6,9-10,12-13H2,1-5H3/t14?,15?,18-,19-,20?,23-,24-,25-,26-/m0/s1
InChIKeyUFFHQCLXDXTJDD-FVDZXJQVSA-N
MW479.01 g/mol
LogP3.37
Rot. Bonds4

About [(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

[(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 70363793) has the molecular formula C26H35ClO6 and a molecular weight of 479.01 g/mol. Its IUPAC name is [(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

Compound Name[(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
PubChem CID70363793
Molecular FormulaC26H35ClO6
Molecular Weight479.01 g/mol
Exact Mass478.21
IUPAC Name[(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@]1(C(=O)CO)C(C)C[C@H]2[C@@H]3CC(C)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)C(O)C[C@@]21C
InChIInChI=1S/C26H35ClO6/c1-6-22(32)33-26(21(31)13-28)15(3)10-18-19-9-14(2)17-11-16(29)7-8-23(17,4)25(19,27)20(30)12-24(18,26)5/h7-8,11,14-15,18-20,28,30H,6,9-10,12-13H2,1-5H3/t14?,15?,18-,19-,20?,23-,24-,25-,26-/m0/s1
InChIKeyUFFHQCLXDXTJDD-FVDZXJQVSA-N
XLogP3.37
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.01
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate with MolForge

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Related Compounds

methyl 9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 13066505
[(8S,9R,10S,11S,13S,14S,17S)-9-chloro-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 70470014
4-O-[(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] 1-O-methyl butanedioate
CID 70400867
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 87063840
[2-[(8S,9S,10S,13S,14S,17S)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 129010238
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 21700
[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 67924445
[(9R,10S,13S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2,2,3,3,3-pentadeuteriopropanoate
CID 171036592
[(8S,9R,10S,13S,14S,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 88609390
[2-[(8S,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;propanoic acid;hydrate
CID 66592976
[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 87925019
[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate
CID 67924439

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?
The IUPAC name of [(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (CID 70363793) is [(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate.
What is the SMILES notation for [(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?
The canonical SMILES for [(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)O[C@]1(C(=O)CO)C(C)C[C@H]2[C@@H]3CC(C)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)C(O)C[C@@]21C.
What is the InChIKey of [(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?
The InChIKey is UFFHQCLXDXTJDD-FVDZXJQVSA-N. The full InChI is InChI=1S/C26H35ClO6/c1-6-22(32)33-26(21(31)13-28)15(3)10-18-19-9-14(2)17-11-16(29)7-8-23(17,4)25(19,27)20(30)12-24(18,26)5/h7-8,11,14-15,18-20,28,30H,6,9-10,12-13H2,1-5H3/t14?,15?,18-,19-,20?,23-,24-,25-,26-/m0/s1.
What are the key properties of [(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?
[(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 479.01 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 70363793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).