[2-[(8S,9S,10R,13S,14S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate

C27H37ClO5 — CID 70616352

IUPAC[2-[(8S,9S,10R,13S,14S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
SMILESCC1C[C@H]2[C@@H]3C(Cl)CC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C
InChIInChI=1S/C27H37ClO5/c1-14-9-17-21-18(28)11-15-10-16(29)7-8-26(15,5)23(21)19(30)12-27(17,6)22(14)20(31)13-33-24(32)25(2,3)4/h7-8,10,14,17-19,21-23,30H,9,11-13H2,1-6H3/t14?,17-,18?,19?,21+,22+,23-,26-,27-/m0/s1
InChIKeyPOQVSTFIPMETMB-IJXSHHEQSA-N
MW477.04 g/mol
LogP4.50
Rot. Bonds3

About [2-[(8S,9S,10R,13S,14S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate

[2-[(8S,9S,10R,13S,14S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate (PubChem CID 70616352) has the molecular formula C27H37ClO5 and a molecular weight of 477.04 g/mol. Its IUPAC name is [2-[(8S,9S,10R,13S,14S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[(8S,9S,10R,13S,14S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
PubChem CID70616352
Molecular FormulaC27H37ClO5
Molecular Weight477.04 g/mol
Exact Mass476.23
IUPAC Name[2-[(8S,9S,10R,13S,14S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
SMILESCC1C[C@H]2[C@@H]3C(Cl)CC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C
InChIInChI=1S/C27H37ClO5/c1-14-9-17-21-18(28)11-15-10-16(29)7-8-26(15,5)23(21)19(30)12-27(17,6)22(14)20(31)13-33-24(32)25(2,3)4/h7-8,10,14,17-19,21-23,30H,9,11-13H2,1-6H3/t14?,17-,18?,19?,21+,22+,23-,26-,27-/m0/s1
InChIKeyPOQVSTFIPMETMB-IJXSHHEQSA-N
XLogP4.50
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.04
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(8S,9S,10R,13S,14S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylazanium
CID 153355368
[2-[(6S,8S,9S,10R,11S,13S,14S,16R,17S)-6-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70518265
[2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-methoxy-2-methylbutan-2-yl) carbonate
CID 139378505
[2-[(6S,8S,9R,10S,11S,13S,14S,16S,17S)-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
CID 171382320
[2-[(6S,8S,9R,10S,11R,13S,14R,16R,17S)-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
CID 124937776
[2-[(8S,16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] formate
CID 139378511
(16R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 139457738
[2-[(8S,9S,10R,13S,14S,17S)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 67810741
[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] furan-2-carboxylate
CID 141255311
[2-(11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 3-nitrooxypropanoate
CID 143419402
17-[2-(4-bromo-1-hydroxy-1-methoxybutoxy)acetyl]-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 143936589
1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-[2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,5-dimethylhexanedioate
CID 153355361

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10R,13S,14S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[(8S,9S,10R,13S,14S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate (CID 70616352) is [2-[(8S,9S,10R,13S,14S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[(8S,9S,10R,13S,14S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[(8S,9S,10R,13S,14S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate is CC1C[C@H]2[C@@H]3C(Cl)CC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C.
What is the InChIKey of [2-[(8S,9S,10R,13S,14S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate?
The InChIKey is POQVSTFIPMETMB-IJXSHHEQSA-N. The full InChI is InChI=1S/C27H37ClO5/c1-14-9-17-21-18(28)11-15-10-16(29)7-8-26(15,5)23(21)19(30)12-27(17,6)22(14)20(31)13-33-24(32)25(2,3)4/h7-8,10,14,17-19,21-23,30H,9,11-13H2,1-6H3/t14?,17-,18?,19?,21+,22+,23-,26-,27-/m0/s1.
What are the key properties of [2-[(8S,9S,10R,13S,14S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate?
[2-[(8S,9S,10R,13S,14S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate has a molecular weight of 477.04 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9S,10R,13S,14S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 70616352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).