[(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

C25H35ClO6 — CID 70626735

IUPAC[(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
SMILESCCC(=O)O[C@]1(C(=O)CO)C(C)C[C@H]2[C@@H]3C(Cl)CC4=CC(=O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C
InChIInChI=1S/C25H35ClO6/c1-5-20(31)32-25(19(30)12-27)13(2)8-16-21-17(26)10-14-9-15(28)6-7-23(14,3)22(21)18(29)11-24(16,25)4/h9,13,16-18,21-22,27,29H,5-8,10-12H2,1-4H3/t13?,16-,17?,18?,21+,22-,23-,24-,25-/m0/s1
InChIKeyYOBOJQMDIFVTEE-LKXWYEKUSA-N
MW467.00 g/mol
LogP3.21
Rot. Bonds4

About [(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

[(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 (PubChem CID 70626735) has the molecular formula C25H35ClO6 and a molecular weight of 467.00 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70626735
Molecular FormulaC25H35ClO6
Molecular Weight467.00 g/mol
Exact Mass466.21
IUPAC Name[(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
SMILESCCC(=O)O[C@]1(C(=O)CO)C(C)C[C@H]2[C@@H]3C(Cl)CC4=CC(=O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C
InChIInChI=1S/C25H35ClO6/c1-5-20(31)32-25(19(30)12-27)13(2)8-16-21-17(26)10-14-9-15(28)6-7-23(14,3)22(21)18(29)11-24(16,25)4/h9,13,16-18,21-22,27,29H,5-8,10-12H2,1-4H3/t13?,16-,17?,18?,21+,22-,23-,24-,25-/m0/s1
InChIKeyYOBOJQMDIFVTEE-LKXWYEKUSA-N
XLogP3.21
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.00
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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,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
[(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
[(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-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 22805977
[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
[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
[(7S,8S,9S,10R,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-7,11-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 22806009
[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-17-(2-bromoacetyl)-7-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 22806102

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(=O)O[C@]1(C(=O)CO)C(C)C[C@H]2[C@@H]3C(Cl)CC4=CC(=O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C.
What is the InChIKey of [(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?
The InChIKey is YOBOJQMDIFVTEE-LKXWYEKUSA-N. The full InChI is InChI=1S/C25H35ClO6/c1-5-20(31)32-25(19(30)12-27)13(2)8-16-21-17(26)10-14-9-15(28)6-7-23(14,3)22(21)18(29)11-24(16,25)4/h9,13,16-18,21-22,27,29H,5-8,10-12H2,1-4H3/t13?,16-,17?,18?,21+,22-,23-,24-,25-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 467.00 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 70626735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).