chloromethyl (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylate

C25H31ClO6 — CID 22806019

IUPACchloromethyl (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylate
SMILESC=C1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@]1(OC(=O)CC)C(=O)OCCl
InChIInChI=1S/C25H31ClO6/c1-5-20(29)32-25(22(30)31-13-26)14(2)10-18-17-7-6-15-11-16(27)8-9-23(15,3)21(17)19(28)12-24(18,25)4/h8-9,11,17-19,21,28H,2,5-7,10,12-13H2,1,3-4H3/t17-,18-,19-,21+,23-,24-,25+/m0/s1
InChIKeyDNTBRCPVFCKXOA-QLAGXJGISA-N
MW462.97 g/mol
LogP3.86
Rot. Bonds4

About chloromethyl (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylate

chloromethyl (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 22806019) has the molecular formula C25H31ClO6 and a molecular weight of 462.97 g/mol. Its IUPAC name is chloromethyl (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

Compound Namechloromethyl (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylate
PubChem CID22806019
Molecular FormulaC25H31ClO6
Molecular Weight462.97 g/mol
Exact Mass462.18
IUPAC Namechloromethyl (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylate
SMILESC=C1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@]1(OC(=O)CC)C(=O)OCCl
InChIInChI=1S/C25H31ClO6/c1-5-20(29)32-25(22(30)31-13-26)14(2)10-18-17-7-6-15-11-16(27)8-9-23(15,3)21(17)19(28)12-24(18,25)4/h8-9,11,17-19,21,28H,2,5-7,10,12-13H2,1,3-4H3/t17-,18-,19-,21+,23-,24-,25+/m0/s1
InChIKeyDNTBRCPVFCKXOA-QLAGXJGISA-N
XLogP3.86
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.97
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze chloromethyl (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylate with MolForge

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Related Compounds

[(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 22794983
chloromethyl (7S,8R,9R,10S,11S,13S,14S,17S)-9-fluoro-7,11-dihydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 22806131
(8S,9S,10R,11S,13S,14S,17R)-17-(2-chloroacetyl)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 22793158
(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 69053799
[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
[(16R)-17-(fluoromethylsulfanylcarbonyl)-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 163928197
[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-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate
CID 18755254
chloromethyl (7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 22806100
[(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
(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
[2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-(2-methylpropoxycarbonyloxy)-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 70583628

Frequently Asked Questions

What is the IUPAC name of chloromethyl (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylate?
The IUPAC name of chloromethyl (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 22806019) is chloromethyl (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylate.
What is the SMILES notation for chloromethyl (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylate?
The canonical SMILES for chloromethyl (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylate is C=C1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@]1(OC(=O)CC)C(=O)OCCl.
What is the InChIKey of chloromethyl (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylate?
The InChIKey is DNTBRCPVFCKXOA-QLAGXJGISA-N. The full InChI is InChI=1S/C25H31ClO6/c1-5-20(29)32-25(22(30)31-13-26)14(2)10-18-17-7-6-15-11-16(27)8-9-23(15,3)21(17)19(28)12-24(18,25)4/h8-9,11,17-19,21,28H,2,5-7,10,12-13H2,1,3-4H3/t17-,18-,19-,21+,23-,24-,25+/m0/s1.
What are the key properties of chloromethyl (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylate?
chloromethyl (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 462.97 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 22806019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).