chloromethyl (10R,11S,13S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-17-carboxylate

C24H31ClO7 — CID 90870908

IUPACchloromethyl (10R,11S,13S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESCCOC(=O)O[C@]1(C(=O)OCCl)CCC2C3CC=C4CC(=O)C=C[C@]4(C)C3C(O)C[C@@]21C
InChIInChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h5,7,9,16-19,27H,4,6,8,10-13H2,1-3H3/t16?,17?,18?,19?,22-,23-,24-/m0/s1
InChIKeyFBBYEJJQINKJNE-QMVKLYBFSA-N
MW466.96 g/mol
LogP3.92
Rot. Bonds4

About chloromethyl (10R,11S,13S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-17-carboxylate

chloromethyl (10R,11S,13S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 90870908) has the molecular formula C24H31ClO7 and a molecular weight of 466.96 g/mol. Its IUPAC name is chloromethyl (10R,11S,13S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

Compound Namechloromethyl (10R,11S,13S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-17-carboxylate
PubChem CID90870908
Molecular FormulaC24H31ClO7
Molecular Weight466.96 g/mol
Exact Mass466.18
IUPAC Namechloromethyl (10R,11S,13S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESCCOC(=O)O[C@]1(C(=O)OCCl)CCC2C3CC=C4CC(=O)C=C[C@]4(C)C3C(O)C[C@@]21C
InChIInChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h5,7,9,16-19,27H,4,6,8,10-13H2,1-3H3/t16?,17?,18?,19?,22-,23-,24-/m0/s1
InChIKeyFBBYEJJQINKJNE-QMVKLYBFSA-N
XLogP3.92
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.96
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze chloromethyl (10R,11S,13S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-17-carboxylate with MolForge

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Related Compounds

(17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 121323590
(9S,10R,11S,13S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-3-one
CID 90783192
[2-[(8S,9S,10R,11R,13S,14S,17S)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 57309595
[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,2-trideuterioacetate
CID 169445818
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-nitrooxypropyl carbonate
CID 90799875
chloromethyl (8S,9S,10R,11S,13S,14S,17R)-17-cyclohexyloxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 18644058
[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-nitrooxypropyl carbonate
CID 59801852
[(6S,8S,9S,10R,13S,14S,17R)-17-(2-ethoxycarbonyloxyacetyl)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate
CID 22813670
phenyl 4-[(8S,9S,10R,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoate
CID 67725061
[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[(dihydroxyamino)oxymethyl]benzoate
CID 89141262
4-nitrooxybutyl 4-[2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate
CID 123492515
[(8S,9S,10R,11S,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 88801743

Frequently Asked Questions

What is the IUPAC name of chloromethyl (10R,11S,13S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-17-carboxylate?
The IUPAC name of chloromethyl (10R,11S,13S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-17-carboxylate (CID 90870908) is chloromethyl (10R,11S,13S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-17-carboxylate.
What is the SMILES notation for chloromethyl (10R,11S,13S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-17-carboxylate?
The canonical SMILES for chloromethyl (10R,11S,13S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-17-carboxylate is CCOC(=O)O[C@]1(C(=O)OCCl)CCC2C3CC=C4CC(=O)C=C[C@]4(C)C3C(O)C[C@@]21C.
What is the InChIKey of chloromethyl (10R,11S,13S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-17-carboxylate?
The InChIKey is FBBYEJJQINKJNE-QMVKLYBFSA-N. The full InChI is InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h5,7,9,16-19,27H,4,6,8,10-13H2,1-3H3/t16?,17?,18?,19?,22-,23-,24-/m0/s1.
What are the key properties of chloromethyl (10R,11S,13S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-17-carboxylate?
chloromethyl (10R,11S,13S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 466.96 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl (10R,11S,13S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 90870908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).