[2-[(8S,9S,11S,13S,14S,17R)-11,17-dihydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate

C22H29ClO6 — CID 59118973

IUPAC[2-[(8S,9S,11S,13S,14S,17R)-11,17-dihydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate
SMILESC[C@]12C[C@H](O)[C@@H]3C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCl
InChIInChI=1S/C22H29ClO6/c1-21-9-17(25)20-14-5-3-13(24)8-12(14)2-4-15(20)16(21)6-7-22(21,28)18(26)11-29-19(27)10-23/h8,14-17,20,25,28H,2-7,9-11H2,1H3/t14?,15-,16-,17-,20+,21-,22-/m0/s1
InChIKeyDSTOKPSCUFAYFI-UKCKIUPSSA-N
MW424.92 g/mol
LogP2.18
Rot. Bonds4

About [2-[(8S,9S,11S,13S,14S,17R)-11,17-dihydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate

[2-[(8S,9S,11S,13S,14S,17R)-11,17-dihydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate (PubChem CID 59118973) has the molecular formula C22H29ClO6 and a molecular weight of 424.92 g/mol. Its IUPAC name is [2-[(8S,9S,11S,13S,14S,17R)-11,17-dihydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate.

Molecular Properties

Compound Name[2-[(8S,9S,11S,13S,14S,17R)-11,17-dihydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate
PubChem CID59118973
Molecular FormulaC22H29ClO6
Molecular Weight424.92 g/mol
Exact Mass424.17
IUPAC Name[2-[(8S,9S,11S,13S,14S,17R)-11,17-dihydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate
SMILESC[C@]12C[C@H](O)[C@@H]3C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCl
InChIInChI=1S/C22H29ClO6/c1-21-9-17(25)20-14-5-3-13(24)8-12(14)2-4-15(20)16(21)6-7-22(21,28)18(26)11-29-19(27)10-23/h8,14-17,20,25,28H,2-7,9-11H2,1H3/t14?,15-,16-,17-,20+,21-,22-/m0/s1
InChIKeyDSTOKPSCUFAYFI-UKCKIUPSSA-N
XLogP2.18
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.92
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(8S,9S,11S,13S,14S,17R)-11,17-dihydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate with MolForge

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Related Compounds

[2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methoxyacetate
CID 57274665
[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminoacetate
CID 3075804
4-O-(11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 1-O-[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate
CID 168849578
4-[2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 6400914
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 67413983
[2-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 13013956
sodium 4-[2-[(8S,9S,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate
CID 71748788
5-[2-[(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-5-oxopentanoic acid
CID 99574891
[2-[(8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate
CID 50990171
[2-[(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopentanecarboxylate
CID 96582681
[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 3-cyclopentylpropanoate
CID 625295
[2-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] octadecanoate
CID 99572711

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,11S,13S,14S,17R)-11,17-dihydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate?
The IUPAC name of [2-[(8S,9S,11S,13S,14S,17R)-11,17-dihydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate (CID 59118973) is [2-[(8S,9S,11S,13S,14S,17R)-11,17-dihydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate.
What is the SMILES notation for [2-[(8S,9S,11S,13S,14S,17R)-11,17-dihydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate?
The canonical SMILES for [2-[(8S,9S,11S,13S,14S,17R)-11,17-dihydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate is C[C@]12C[C@H](O)[C@@H]3C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCl.
What is the InChIKey of [2-[(8S,9S,11S,13S,14S,17R)-11,17-dihydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate?
The InChIKey is DSTOKPSCUFAYFI-UKCKIUPSSA-N. The full InChI is InChI=1S/C22H29ClO6/c1-21-9-17(25)20-14-5-3-13(24)8-12(14)2-4-15(20)16(21)6-7-22(21,28)18(26)11-29-19(27)10-23/h8,14-17,20,25,28H,2-7,9-11H2,1H3/t14?,15-,16-,17-,20+,21-,22-/m0/s1.
What are the key properties of [2-[(8S,9S,11S,13S,14S,17R)-11,17-dihydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate?
[2-[(8S,9S,11S,13S,14S,17R)-11,17-dihydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate has a molecular weight of 424.92 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9S,11S,13S,14S,17R)-11,17-dihydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate is sourced from PubChem (CID 59118973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).